├── About_Scaling_Topologies.pdf ├── AuToGraFS-GUI-dependencies.py ├── AuToGraFS-GUI.0.1.py ├── AuToGraFS_0.1.tar.gz ├── AuToGraFS_0.1 ├── .svn │ ├── entries │ ├── prop-base │ │ ├── __init__.pyc.svn-base │ │ ├── align.py.recovered.svn-base │ │ ├── align.pyc.svn-base │ │ ├── atom.pyc.svn-base │ │ ├── atoms.pyc.svn-base │ │ ├── constraints.pyc.svn-base │ │ ├── gen2cif.svn-base │ │ ├── mofgen.py.svn-base │ │ ├── parallel.pyc.svn-base │ │ └── units.pyc.svn-base │ └── text-base │ │ ├── __init__.py.svn-base │ │ ├── __init__.pyc.svn-base │ │ ├── align.py.rec.svn-base │ │ ├── align.py.recovered.svn-base │ │ ├── align.py.svn-base │ │ ├── align.pyc.svn-base │ │ ├── all.py.svn-base │ │ ├── atom.py.svn-base │ │ ├── atom.pyc.svn-base │ │ ├── atoms.py.svn-base │ │ ├── atoms.pyc.svn-base │ │ ├── bigmol.xyz.svn-base │ │ ├── bigmol2.inp.svn-base │ │ ├── bigmol2.xyz.svn-base │ │ ├── constraints.py.svn-base │ │ ├── constraints.pyc.svn-base │ │ ├── determine_connectivity.py.svn-base │ │ ├── dimer.py.svn-base │ │ ├── gen2cif.svn-base │ │ ├── infrared.py.svn-base │ │ ├── input.txt.svn-base │ │ ├── junk.svn-base │ │ ├── mofgen.py.svn-base │ │ ├── neb.py.svn-base │ │ ├── old.py.svn-base │ │ ├── parallel.py.svn-base │ │ ├── parallel.pyc.svn-base │ │ ├── phonons.py.svn-base │ │ ├── quaternions.py.svn-base │ │ ├── structure.py.svn-base │ │ ├── svnversion.py.svn-base │ │ ├── svnversion_io.py.svn-base │ │ ├── thermochemistry.py.svn-base │ │ ├── units.py.svn-base │ │ ├── units.pyc.svn-base │ │ ├── version.py.svn-base │ │ ├── vibrations.py.svn-base │ │ └── xrdebye.py.svn-base ├── AuToGraFS.py ├── __init__.py ├── __init__.pyc ├── align.py ├── align.pyc ├── all.py ├── atom.py ├── atom.pyc ├── atoms.py ├── atoms.pyc ├── calculators │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── abinit.py.svn-base │ │ │ ├── aims.py.svn-base │ │ │ ├── castep.py.svn-base │ │ │ ├── dacapo.py.svn-base │ │ │ ├── dftb.py.svn-base │ │ │ ├── elk.py.svn-base │ │ │ ├── emt.py.svn-base │ │ │ ├── exciting.py.svn-base │ │ │ ├── fleur.py.svn-base │ │ │ ├── general.py.svn-base │ │ │ ├── interface.py.svn-base │ │ │ ├── lammps.py.svn-base │ │ │ ├── lj.py.svn-base │ │ │ ├── morse.py.svn-base │ │ │ ├── neighborlist.py.svn-base │ │ │ ├── nwchem.py.svn-base │ │ │ ├── siesta.py.svn-base │ │ │ ├── singlepoint.py.svn-base │ │ │ ├── test.py.svn-base │ │ │ ├── tip3p.py.svn-base │ │ │ ├── turbomole.py.svn-base │ │ │ ├── vasp.py.svn-base │ │ │ └── vdwcorrection.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── abinit.py │ ├── aims.py │ ├── castep.py │ ├── dacapo.py │ ├── dacapo.pyc │ ├── dftb.py │ ├── elk.py │ ├── emt.py │ ├── exciting.py │ ├── fleur.py │ ├── general.py │ ├── general.pyc │ ├── interface.py │ ├── jacapo │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── __init__.py.svn-base │ │ │ │ ├── changed.py.svn-base │ │ │ │ ├── jacapo.py.svn-base │ │ │ │ ├── lda_psp.py.svn-base │ │ │ │ ├── mayavis.py.svn-base │ │ │ │ ├── pbe_psp.py.svn-base │ │ │ │ ├── pw91_psp.py.svn-base │ │ │ │ ├── setup.py.svn-base │ │ │ │ ├── validate.py.svn-base │ │ │ │ └── version.py.svn-base │ │ ├── __init__.py │ │ ├── changed.py │ │ ├── jacapo.py │ │ ├── lda_psp.py │ │ ├── mayavis.py │ │ ├── pbe_psp.py │ │ ├── pw91_psp.py │ │ ├── setup.py │ │ ├── validate.py │ │ └── version.py │ ├── lammps.py │ ├── lj.py │ ├── morse.py │ ├── neighborlist.py │ ├── neighborlist.pyc │ ├── nwchem.py │ ├── siesta.py │ ├── singlepoint.py │ ├── singlepoint.pyc │ ├── test.py │ ├── test.pyc │ ├── tip3p.py │ ├── turbomole.py │ ├── vasp.py │ └── vdwcorrection.py ├── cluster │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── base.py.svn-base │ │ │ ├── cluster.py.svn-base │ │ │ ├── compounds.py.svn-base │ │ │ ├── cubic.py.svn-base │ │ │ ├── decahedron.py.svn-base │ │ │ ├── factory.py.svn-base │ │ │ ├── hexagonal.py.svn-base │ │ │ ├── icosahedron.py.svn-base │ │ │ ├── octahedron.py.svn-base │ │ │ └── wulff.py.svn-base │ ├── __init__.py │ ├── base.py │ ├── cluster.py │ ├── compounds.py │ ├── cubic.py │ ├── data │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── __init__.py.svn-base │ │ │ │ ├── au.py.svn-base │ │ │ │ ├── fcc.py.svn-base │ │ │ │ ├── hcp.py.svn-base │ │ │ │ └── symmetry.py.svn-base │ │ ├── __init__.py │ │ ├── au.py │ │ ├── fcc.py │ │ ├── hcp.py │ │ └── symmetry.py │ ├── decahedron.py │ ├── factory.py │ ├── hexagonal.py │ ├── icosahedron.py │ ├── octahedron.py │ └── wulff.py ├── constraints.py ├── constraints.pyc ├── data │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── alternatives.py.svn-base │ │ │ ├── cccbdb_ip.py.svn-base │ │ │ ├── colors.py.svn-base │ │ │ ├── dbh24.py.svn-base │ │ │ ├── extra_molecules.py.svn-base │ │ │ ├── g2.py.svn-base │ │ │ ├── g2_1.py.svn-base │ │ │ ├── g2_1_ref.py.svn-base │ │ │ ├── g2_1_ref_g03.py.svn-base │ │ │ ├── g2_1_ref_vasp.py.svn-base │ │ │ ├── g2_1_ref_wien97.py.svn-base │ │ │ ├── g2_2.py.svn-base │ │ │ ├── gmtkn30.py.svn-base │ │ │ ├── molecules.py.svn-base │ │ │ ├── s22.py.svn-base │ │ │ ├── tmfp06d.py.svn-base │ │ │ ├── tmgmjbp04n.py.svn-base │ │ │ ├── tmxr200x.py.svn-base │ │ │ ├── tmxr200x_tm1r2006.py.svn-base │ │ │ ├── tmxr200x_tm2r2007.py.svn-base │ │ │ ├── tmxr200x_tm3r2008.py.svn-base │ │ │ ├── uff_atomtypes.nconn_only.py.svn-base │ │ │ ├── uff_atomtypes.py.svn-base │ │ │ └── vdw.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── alternatives.py │ ├── cccbdb_ip.py │ ├── colors.py │ ├── dbh24.py │ ├── extra_molecules.py │ ├── g2.py │ ├── g2.pyc │ ├── g2_1.py │ ├── g2_1.pyc │ ├── g2_1_ref.py │ ├── g2_1_ref_g03.py │ ├── g2_1_ref_vasp.py │ ├── g2_1_ref_wien97.py │ ├── g2_2.py │ ├── g2_2.pyc │ ├── gmtkn30.py │ ├── molecules.py │ ├── s22.py │ ├── tmfp06d.py │ ├── tmgmjbp04n.py │ ├── tmxr200x.py │ ├── tmxr200x_tm1r2006.py │ ├── tmxr200x_tm2r2007.py │ ├── tmxr200x_tm3r2008.py │ ├── uff_atomtypes.nconn_only.py │ ├── uff_atomtypes.py │ ├── uff_atomtypes.pyc │ ├── vdw.py │ └── vdw.pyc ├── database │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ └── linear_linker_comfiles_bad.tar.bz2.svn-base │ │ └── text-base │ │ │ ├── linear_linker_comfiles_bad.tar.bz2.svn-base │ │ │ └── soc.py.svn-base │ ├── centers │ │ ├── .svn │ │ │ ├── entries │ │ │ ├── prop-base │ │ │ │ ├── cu_barepw.inp.svn-base │ │ │ │ ├── cu_pw.inp.svn-base │ │ │ │ ├── cu_pw4.inp.svn-base │ │ │ │ ├── cu_pw4.xyz.svn-base │ │ │ │ ├── cu_pw6.inp.svn-base │ │ │ │ ├── cu_pw6.xyz.svn-base │ │ │ │ ├── mof5.inp.orig.svn-base │ │ │ │ ├── mof5.inp.svn-base │ │ │ │ ├── mof5.inp.tmp.svn-base │ │ │ │ ├── mof5.old.svn-base │ │ │ │ ├── mof5.xyz.svn-base │ │ │ │ ├── ni_pw6.inp.svn-base │ │ │ │ ├── tetphenyl.inp.svn-base │ │ │ │ ├── zn_pw.inp.svn-base │ │ │ │ ├── zn_pw.xyz.svn-base │ │ │ │ └── zn_pw6.inp.svn-base │ │ │ └── text-base │ │ │ │ ├── cu_barepw.inp.svn-base │ │ │ │ ├── cu_pw.inp.svn-base │ │ │ │ ├── cu_pw4.inp.svn-base │ │ │ │ ├── cu_pw4.xyz.svn-base │ │ │ │ ├── cu_pw6.inp.svn-base │ │ │ │ ├── cu_pw6.xyz.svn-base │ │ │ │ ├── dummy.svn-base │ │ │ │ ├── junk.svn-base │ │ │ │ ├── mof5.inp.orig.svn-base │ │ │ │ ├── mof5.inp.svn-base │ │ │ │ ├── mof5.inp.tmp.svn-base │ │ │ │ ├── mof5.old.svn-base │ │ │ │ ├── mof5.xyz.svn-base │ │ │ │ ├── ni_pw6.inp.svn-base │ │ │ │ ├── tetphenyl.inp.svn-base │ │ │ │ ├── tp.xyz.svn-base │ │ │ │ ├── tpbonding.svn-base │ │ │ │ ├── triazine.inp.svn-base │ │ │ │ ├── zn_pw.inp.svn-base │ │ │ │ ├── zn_pw.xyz.svn-base │ │ │ │ └── zn_pw6.inp.svn-base │ │ ├── C_centre.inp │ │ ├── Cu_PW4.inp │ │ ├── Cu_PW6.inp │ │ ├── Ni_PW6.inp │ │ ├── Zn_PW4.inp │ │ ├── Zn_PW6.inp │ │ ├── Zr6.inp │ │ ├── mfu4_Zn.inp │ │ ├── mfu4_ZnCo4.inp │ │ ├── mof5.inp │ │ ├── tetphenyl.inp │ │ ├── triazine.inp │ │ └── trimeric_Al_d3h.inp │ ├── functional_groups │ │ ├── CH3.inp │ │ ├── F.inp │ │ ├── NH2.inp │ │ └── water.inp │ ├── linkers │ │ ├── .svn │ │ │ ├── entries │ │ │ ├── prop-base │ │ │ │ └── tetraphenyl_Td.inp.svn-base │ │ │ └── text-base │ │ │ │ ├── 135_diphenylphenyl_35_diphenylbenzene_4.inp.svn-base │ │ │ │ ├── 14naphthalene.inp.svn-base │ │ │ │ ├── 14tetracene.inp.svn-base │ │ │ │ ├── 15benzoanthracene.inp.svn-base │ │ │ │ ├── 15phenanthrene.inp.svn-base │ │ │ │ ├── 15pyrene.inp.svn-base │ │ │ │ ├── 16anthracene.inp.svn-base │ │ │ │ ├── 16benzoanthracene.inp.svn-base │ │ │ │ ├── 16naphthalene.inp.svn-base │ │ │ │ ├── 16phenanthrene-2.inp.svn-base │ │ │ │ ├── 16phenanthrene.inp.svn-base │ │ │ │ ├── 16tetracene.inp.svn-base │ │ │ │ ├── 17benzoanthracene.inp.svn-base │ │ │ │ ├── 23anthracene.inp.svn-base │ │ │ │ ├── 2acetyl1bicyclooctane.inp.svn-base │ │ │ │ ├── 2acetyl1cubane.inp.svn-base │ │ │ │ ├── 2benz1acetyl.inp.svn-base │ │ │ │ ├── 2benz1peropyrene.inp.svn-base │ │ │ │ ├── 2benz1pyrene.inp.svn-base │ │ │ │ ├── 34anthracene.inp.svn-base │ │ │ │ ├── 3benz2acetyl.inp.svn-base │ │ │ │ ├── 420bicyclooctatriene.inp.svn-base │ │ │ │ ├── 5phenyl.inp.svn-base │ │ │ │ ├── 6phenyl.inp.svn-base │ │ │ │ ├── 7phenyl.inp.svn-base │ │ │ │ ├── 8phenyl.inp.svn-base │ │ │ │ ├── N3SBDC.inp.svn-base │ │ │ │ ├── N3SBDC.xyz.svn-base │ │ │ │ ├── N3TPDC.inp.svn-base │ │ │ │ ├── N3TPDC.xyz.svn-base │ │ │ │ ├── R2_benzene.inp.svn-base │ │ │ │ ├── R3_benzene.inp.svn-base │ │ │ │ ├── R4_benzene.inp.svn-base │ │ │ │ ├── R5_benzene.inp.svn-base │ │ │ │ ├── acetylene.inp.svn-base │ │ │ │ ├── anthracene_4.inp.svn-base │ │ │ │ ├── azobenzene.inp.svn-base │ │ │ │ ├── benzene.inp.svn-base │ │ │ │ ├── benzene.xyz.svn-base │ │ │ │ ├── benzeneF2.inp.svn-base │ │ │ │ ├── benzene_3.inp.svn-base │ │ │ │ ├── benzene_4.inp.svn-base │ │ │ │ ├── biacetylene.inp.svn-base │ │ │ │ ├── bicyclooctane.inp.svn-base │ │ │ │ ├── biphenyl.inp.svn-base │ │ │ │ ├── biphenyl_4.inp.svn-base │ │ │ │ ├── bipy.inp.svn-base │ │ │ │ ├── cam.inp.svn-base │ │ │ │ ├── chrysene.inp.svn-base │ │ │ │ ├── coronene.inp.svn-base │ │ │ │ ├── cubane.inp.svn-base │ │ │ │ ├── dabco.inp.svn-base │ │ │ │ ├── dibenzocoronene.inp.svn-base │ │ │ │ ├── halfpyrene.inp.svn-base │ │ │ │ ├── pentacene_4.inp.svn-base │ │ │ │ ├── pentacyclo_octacosa_dodecaene_4.inp.svn-base │ │ │ │ ├── peropyrene.inp.svn-base │ │ │ │ ├── peropyrene_4.inp.svn-base │ │ │ │ ├── phenalene_3.inp.svn-base │ │ │ │ ├── phenanthrene_3.inp.svn-base │ │ │ │ ├── phenazine.inp.svn-base │ │ │ │ ├── phenylphenyl_benzene.inp.svn-base │ │ │ │ ├── phenylphenylaniline.inp.svn-base │ │ │ │ ├── pyrene.inp.svn-base │ │ │ │ ├── stilbene.inp.svn-base │ │ │ │ ├── terphenyl.inp.svn-base │ │ │ │ ├── tetracene.inp.svn-base │ │ │ │ ├── tetracene_4.inp.svn-base │ │ │ │ ├── tetraphenyl.inp.svn-base │ │ │ │ ├── tetraphenyl_Td.inp.svn-base │ │ │ │ ├── triacetylene.inp.svn-base │ │ │ │ ├── triazine.inp.svn-base │ │ │ │ ├── triethynylbenzene.inp.svn-base │ │ │ │ ├── trinaphthylbenzene.inp.svn-base │ │ │ │ ├── triphenyl_4.inp.svn-base │ │ │ │ ├── triphenyl_ethynyl_benzene.inp.svn-base │ │ │ │ ├── triphenyl_phenalene.inp.svn-base │ │ │ │ ├── triphenyl_pyramid.inp.svn-base │ │ │ │ ├── triphenylbenzene.inp.svn-base │ │ │ │ ├── triphenylene.inp.svn-base │ │ │ │ ├── triphenylphosphane.inp.svn-base │ │ │ │ ├── tripyrene_benzene.inp.svn-base │ │ │ │ └── water.inp.svn-base │ │ ├── 135_diphenylphenyl_35_diphenylbenzene_4.inp │ │ ├── 14naphthalene.inp │ │ ├── 14tetracene.inp │ │ ├── 15benzoanthracene.inp │ │ ├── 15phenanthrene.inp │ │ ├── 15pyrene.inp │ │ ├── 16anthracene.inp │ │ ├── 16benzoanthracene.inp │ │ ├── 16naphthalene.inp │ │ ├── 16phenanthrene-2.inp │ │ ├── 16phenanthrene.inp │ │ ├── 16tetracene.inp │ │ ├── 17benzoanthracene.inp │ │ ├── 23anthracene.inp │ │ ├── 2acetyl1bicyclooctane.inp │ │ ├── 2acetyl1cubane.inp │ │ ├── 2benz1acetyl.inp │ │ ├── 2benz1peropyrene.inp │ │ ├── 2benz1pyrene.inp │ │ ├── 34anthracene.inp │ │ ├── 3benz2acetyl.inp │ │ ├── 420bicyclooctatriene.inp │ │ ├── 5phenyl.inp │ │ ├── 6phenyl.inp │ │ ├── 7phenyl.inp │ │ ├── 8phenyl.inp │ │ ├── N3SBDC.inp │ │ ├── N3SBDC.xyz │ │ ├── N3TPDC.inp │ │ ├── N3TPDC.xyz │ │ ├── R2_benzene.inp │ │ ├── R3_benzene.inp │ │ ├── R4_benzene.inp │ │ ├── R5_benzene.inp │ │ ├── acetylene.inp │ │ ├── anthracene_4.inp │ │ ├── azobenzene.inp │ │ ├── benzene.inp │ │ ├── benzene.xyz │ │ ├── benzeneF2.inp │ │ ├── benzene_3.inp │ │ ├── benzene_4.inp │ │ ├── biacetylene.inp │ │ ├── bicyclooctane.inp │ │ ├── biphenyl.inp │ │ ├── biphenyl_4.inp │ │ ├── bipy.inp │ │ ├── cam.inp │ │ ├── chrysene.inp │ │ ├── coronene.inp │ │ ├── cubane.inp │ │ ├── dabco.inp │ │ ├── dibenzocoronene.inp │ │ ├── halfpyrene.inp │ │ ├── pentacene_4.inp │ │ ├── pentacyclo_octacosa_dodecaene_4.inp │ │ ├── peropyrene.inp │ │ ├── peropyrene_4.inp │ │ ├── phenalene_3.inp │ │ ├── phenanthrene_3.inp │ │ ├── phenazine.inp │ │ ├── phenylphenyl_benzene.inp │ │ ├── phenylphenylaniline.inp │ │ ├── pyrene.inp │ │ ├── stilbene.inp │ │ ├── terphenyl.inp │ │ ├── tetracene.inp │ │ ├── tetracene_4.inp │ │ ├── tetraphenyl.inp │ │ ├── tetraphenyl_Td.inp │ │ ├── triacetylene.inp │ │ ├── triazine.inp │ │ ├── triethynylbenzene.inp │ │ ├── trinaphthylbenzene.inp │ │ ├── triphenyl.inp │ │ ├── triphenyl_4.inp │ │ ├── triphenyl_ethynyl_benzene.inp │ │ ├── triphenyl_phenalene.inp │ │ ├── triphenyl_pyramid.inp │ │ ├── triphenylbenzene.inp │ │ ├── triphenylene.inp │ │ ├── triphenylphosphane.inp │ │ ├── tripyrene_benzene.inp │ │ └── water.inp │ └── models │ │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── HKUST-1.model.alpha.svn-base │ │ │ ├── HKUST-1.model.bak.svn-base │ │ │ ├── HKUST-1.model.svn-base │ │ │ ├── HKUST-1.model.tmp.svn-base │ │ │ ├── butterfly.model.svn-base │ │ │ ├── butterfly_model.com.svn-base │ │ │ ├── cap_test.model.svn-base │ │ │ ├── cube.model.svn-base │ │ │ ├── dia.model.b.svn-base │ │ │ ├── dia.model.bak.svn-base │ │ │ ├── dia.model.svn-base │ │ │ ├── dia.model.tiny.svn-base │ │ │ ├── dia_model.old.svn-base │ │ │ ├── hex_pillared.model.svn-base │ │ │ ├── hex_planar.model.svn-base │ │ │ ├── irmof.model.alpha.svn-base │ │ │ ├── irmof.model.svn-base │ │ │ ├── irmof.model.tmp.svn-base │ │ │ ├── irmof_model.com.svn-base │ │ │ └── sqp.model.svn-base │ │ ├── HKUST-1.model │ │ ├── butterfly.model │ │ ├── cube.model │ │ ├── dia.model │ │ ├── dia_exact.model │ │ ├── hex_planar.model │ │ ├── irmof.model │ │ └── sqp.model ├── dft │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── dos.py.svn-base │ │ │ ├── kpoints.py.svn-base │ │ │ ├── stm.py.svn-base │ │ │ └── wannier.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── dos.py │ ├── dos.pyc │ ├── kpoints.py │ ├── kpoints.pyc │ ├── stm.py │ ├── stm.pyc │ ├── wannier.py │ └── wannier.pyc ├── dimer.py ├── examples │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── Al100.py.svn-base │ │ │ ├── COCu111.py.svn-base │ │ │ ├── Pt_island.py.svn-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── neb1.py.svn-base │ │ │ ├── plot-ase-atoms.py.svn-base │ │ │ └── stm.py.svn-base │ ├── Al100.py │ ├── COCu111.py │ ├── Pt_island.py │ ├── __init__.py │ ├── neb1.py │ ├── plot-ase-atoms.py │ └── stm.py ├── gui │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── ag.py.svn-base │ │ │ ├── bulk_modulus.py.svn-base │ │ │ ├── calculator.py.svn-base │ │ │ ├── colors.py.svn-base │ │ │ ├── constraints.py.svn-base │ │ │ ├── crystal.py.svn-base │ │ │ ├── debug.py.svn-base │ │ │ ├── defaults.py.svn-base │ │ │ ├── dft.py.svn-base │ │ │ ├── energyforces.py.svn-base │ │ │ ├── execute.py.svn-base │ │ │ ├── graphene.py.svn-base │ │ │ ├── graphs.py.svn-base │ │ │ ├── gtkexcepthook.py.svn-base │ │ │ ├── gui.py.svn-base │ │ │ ├── i18n.py.svn-base │ │ │ ├── images.py.svn-base │ │ │ ├── minimize.py.svn-base │ │ │ ├── movie.py.svn-base │ │ │ ├── nanoparticle.py.svn-base │ │ │ ├── nanotube.py.svn-base │ │ │ ├── neb.py.svn-base │ │ │ ├── progress.py.svn-base │ │ │ ├── pybutton.py.svn-base │ │ │ ├── quickinfo.py.svn-base │ │ │ ├── render.py.svn-base │ │ │ ├── repeat.py.svn-base │ │ │ ├── rot_tools.py.svn-base │ │ │ ├── rotate.py.svn-base │ │ │ ├── scaling.py.svn-base │ │ │ ├── settings.py.svn-base │ │ │ ├── setupwindow.py.svn-base │ │ │ ├── simulation.py.svn-base │ │ │ ├── status.py.svn-base │ │ │ ├── surfaceslab.py.svn-base │ │ │ ├── view.py.svn-base │ │ │ └── widgets.py.svn-base │ ├── __init__.py │ ├── ag.py │ ├── bulk_modulus.py │ ├── calculator.py │ ├── colors.py │ ├── constraints.py │ ├── crystal.py │ ├── debug.py │ ├── defaults.py │ ├── dft.py │ ├── energyforces.py │ ├── execute.py │ ├── graphene.py │ ├── graphs.py │ ├── gtkexcepthook.py │ ├── gui.py │ ├── i18n.py │ ├── images.py │ ├── languages │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── __init__.py.svn-base │ │ │ │ ├── da.py.svn-base │ │ │ │ └── en.py.svn-base │ │ ├── __init__.py │ │ ├── da.py │ │ └── en.py │ ├── minimize.py │ ├── movie.py │ ├── nanoparticle.py │ ├── nanotube.py │ ├── neb.py │ ├── po │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── ag.pot.svn-base │ │ │ │ └── makefile.svn-base │ │ ├── ag.pot │ │ ├── da_DK │ │ │ ├── .svn │ │ │ │ └── entries │ │ │ └── LC_MESSAGES │ │ │ │ ├── .svn │ │ │ │ ├── entries │ │ │ │ └── text-base │ │ │ │ │ └── ag.po.svn-base │ │ │ │ └── ag.po │ │ ├── en_GB │ │ │ ├── .svn │ │ │ │ └── entries │ │ │ └── LC_MESSAGES │ │ │ │ ├── .svn │ │ │ │ ├── entries │ │ │ │ └── text-base │ │ │ │ │ └── ag.po.svn-base │ │ │ │ └── ag.po │ │ ├── es_ES │ │ │ ├── .svn │ │ │ │ └── entries │ │ │ └── LC_MESSAGES │ │ │ │ ├── .svn │ │ │ │ ├── entries │ │ │ │ └── text-base │ │ │ │ │ └── ag.po.svn-base │ │ │ │ └── ag.po │ │ └── makefile │ ├── progress.py │ ├── pybutton.py │ ├── quickinfo.py │ ├── render.py │ ├── repeat.py │ ├── rot_tools.py │ ├── rotate.py │ ├── scaling.py │ ├── settings.py │ ├── setupwindow.py │ ├── simulation.py │ ├── status.py │ ├── surfaceslab.py │ ├── view.py │ └── widgets.py ├── infrared.py ├── input.txt ├── io │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ └── cmr_io.py.svn-base │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── abinit.py.svn-base │ │ │ ├── adf.py.svn-base │ │ │ ├── aims.py.svn-base │ │ │ ├── ascii.py.svn-base │ │ │ ├── bader.py.svn-base │ │ │ ├── bundletrajectory.py.svn-base │ │ │ ├── castep.py.svn-base │ │ │ ├── cfg.py.svn-base │ │ │ ├── cif.py.svn-base │ │ │ ├── cmdft.py.svn-base │ │ │ ├── cmr_io.py.svn-base │ │ │ ├── cube.py.svn-base │ │ │ ├── dacapo.py.svn-base │ │ │ ├── dftb.py.svn-base │ │ │ ├── eps.py.svn-base │ │ │ ├── etsf.py.svn-base │ │ │ ├── exciting.py.svn-base │ │ │ ├── findsym.py.svn-base │ │ │ ├── fortranfile.py.svn-base │ │ │ ├── g09.py.svn-base │ │ │ ├── gen.py.svn-base │ │ │ ├── gin.py.svn-base │ │ │ ├── gpawtext.py.svn-base │ │ │ ├── iwm.py.svn-base │ │ │ ├── lammps.py.svn-base │ │ │ ├── model.py.svn-base │ │ │ ├── mol.py.svn-base │ │ │ ├── netcdf.py.svn-base │ │ │ ├── nwchem.py.svn-base │ │ │ ├── pdb.py.svn-base │ │ │ ├── plt.py.svn-base │ │ │ ├── png.py.svn-base │ │ │ ├── pov.py.svn-base │ │ │ ├── pupynere.py.svn-base │ │ │ ├── py.py.svn-base │ │ │ ├── sdf.py.svn-base │ │ │ ├── siesta.py.svn-base │ │ │ ├── trajectory.py.svn-base │ │ │ ├── turbomole.py.svn-base │ │ │ ├── uff.py.svn-base │ │ │ ├── v_sim.py.svn-base │ │ │ ├── vasp.py.svn-base │ │ │ ├── vnl.py.svn-base │ │ │ ├── vtkxml.py.svn-base │ │ │ ├── wien2k.py.svn-base │ │ │ ├── xsf.py.svn-base │ │ │ └── xyz.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── abinit.py │ ├── adf.py │ ├── adf.pyc │ ├── aims.py │ ├── ascii.py │ ├── bader.py │ ├── bundletrajectory.py │ ├── bundletrajectory.pyc │ ├── castep.py │ ├── cfg.py │ ├── cif.py │ ├── cif.pyc │ ├── cmdft.py │ ├── cmr_io.py │ ├── cube.py │ ├── cube.pyc │ ├── dacapo.py │ ├── dftb.py │ ├── eps.py │ ├── etsf.py │ ├── exciting.py │ ├── findsym.py │ ├── fortranfile.py │ ├── g09.py │ ├── g09.pyc │ ├── gen.py │ ├── gen.pyc │ ├── gin.py │ ├── gin.pyc │ ├── gpawtext.py │ ├── gpawtext.pyc │ ├── iwm.py │ ├── lammps.py │ ├── model.py │ ├── model.pyc │ ├── mol.py │ ├── netcdf.py │ ├── nwchem.py │ ├── pdb.py │ ├── plt.py │ ├── plt.pyc │ ├── png.py │ ├── pov.py │ ├── pupynere.py │ ├── py.py │ ├── sdf.py │ ├── siesta.py │ ├── trajectory.py │ ├── trajectory.pyc │ ├── turbomole.py │ ├── uff.py │ ├── uff.pyc │ ├── v_sim.py │ ├── vasp.py │ ├── vnl.py │ ├── vtkxml.py │ ├── wien2k.py │ ├── xsf.py │ ├── xyz.py │ └── xyz.pyc ├── junk ├── lattice │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── bravais.py.svn-base │ │ │ ├── bulk.py.svn-base │ │ │ ├── compounds.py.svn-base │ │ │ ├── cubic.py.svn-base │ │ │ ├── general_surface.py.svn-base │ │ │ ├── hexagonal.py.svn-base │ │ │ ├── monoclinic.py.svn-base │ │ │ ├── orthorhombic.py.svn-base │ │ │ ├── surface.py.svn-base │ │ │ ├── tetragonal.py.svn-base │ │ │ └── triclinic.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── bravais.py │ ├── bulk.py │ ├── bulk.pyc │ ├── compounds.py │ ├── cubic.py │ ├── general_surface.py │ ├── general_surface.pyc │ ├── hexagonal.py │ ├── monoclinic.py │ ├── orthorhombic.py │ ├── spacegroup │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── __init__.py.svn-base │ │ │ │ ├── cell.py.svn-base │ │ │ │ ├── crystal.py.svn-base │ │ │ │ ├── spacegroup.dat.svn-base │ │ │ │ └── spacegroup.py.svn-base │ │ ├── __init__.py │ │ ├── __init__.pyc │ │ ├── cell.py │ │ ├── cell.pyc │ │ ├── crystal.py │ │ ├── crystal.pyc │ │ ├── spacegroup.dat │ │ ├── spacegroup.py │ │ └── spacegroup.pyc │ ├── surface.py │ ├── surface.pyc │ ├── tetragonal.py │ └── triclinic.py ├── md │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── langevin.py.svn-base │ │ │ ├── logger.py.svn-base │ │ │ ├── md.py.svn-base │ │ │ ├── npt.py.svn-base │ │ │ ├── nptberendsen.py.svn-base │ │ │ ├── nvtberendsen.py.svn-base │ │ │ ├── velocitydistribution.py.svn-base │ │ │ └── verlet.py.svn-base │ ├── __init__.py │ ├── langevin.py │ ├── logger.py │ ├── md.py │ ├── npt.py │ ├── nptberendsen.py │ ├── nvtberendsen.py │ ├── velocitydistribution.py │ └── verlet.py ├── neb.py ├── neb.pyc ├── old.py ├── old.pyc ├── optimize │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── basin.py.svn-base │ │ │ ├── bfgs.py.svn-base │ │ │ ├── bfgslinesearch.py.svn-base │ │ │ ├── fire.py.svn-base │ │ │ ├── fmin_bfgs.py.svn-base │ │ │ ├── lbfgs.py.svn-base │ │ │ ├── mdmin.py.svn-base │ │ │ ├── oldqn.py.svn-base │ │ │ ├── optimize.py.svn-base │ │ │ └── sciopt.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── basin.py │ ├── bfgs.py │ ├── bfgs.pyc │ ├── bfgslinesearch.py │ ├── bfgslinesearch.pyc │ ├── fire.py │ ├── fire.pyc │ ├── fmin_bfgs.py │ ├── lbfgs.py │ ├── lbfgs.pyc │ ├── mdmin.py │ ├── mdmin.pyc │ ├── oldqn.py │ ├── optimize.py │ ├── optimize.pyc │ ├── sciopt.py │ └── test │ │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ └── C2_Cu100.py.svn-base │ │ └── text-base │ │ │ ├── C2_Cu100.py.svn-base │ │ │ ├── C5H12.py.svn-base │ │ │ ├── CO_Au111.py.svn-base │ │ │ ├── Cu_bulk.py.svn-base │ │ │ ├── H2.py.svn-base │ │ │ ├── N2Cu_relax.py.svn-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── generate_rst.py.svn-base │ │ │ ├── nanoparticle.py.svn-base │ │ │ ├── neb.py.svn-base │ │ │ └── test.py.svn-base │ │ ├── C2_Cu100.py │ │ ├── C5H12.py │ │ ├── CO_Au111.py │ │ ├── Cu_bulk.py │ │ ├── H2.py │ │ ├── N2Cu_relax.py │ │ ├── __init__.py │ │ ├── generate_rst.py │ │ ├── nanoparticle.py │ │ ├── neb.py │ │ └── test.py ├── parallel.py ├── parallel.pyc ├── phonons.py ├── quaternions.py ├── sandpit │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── aligned_square.xyz.svn-base │ │ │ ├── assemble0.xyz.svn-base │ │ │ ├── assemble1.xyz.svn-base │ │ │ ├── control.txt.svn-base │ │ │ ├── dummy_mol.xyz.svn-base │ │ │ ├── frags.out.svn-base │ │ │ ├── model_square.xyz.svn-base │ │ │ ├── mof.gin.svn-base │ │ │ ├── mof.xyz.svn-base │ │ │ ├── pre-aligned_square.xyz.svn-base │ │ │ └── pre-model_square.xyz.svn-base │ ├── aligned_square.xyz │ ├── assemble0.xyz │ ├── assemble1.xyz │ ├── control.txt │ ├── dummy_mol.xyz │ ├── frags.out │ ├── model_square.xyz │ ├── mof.gin │ ├── mof.xyz │ ├── pre-aligned_square.xyz │ └── pre-model_square.xyz ├── structure.py ├── structure.pyc ├── svnversion.py ├── svnversion.pyc ├── svnversion_io.py ├── tasks │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── bulk.py.svn-base │ │ │ ├── calcfactory.py.svn-base │ │ │ ├── io.py.svn-base │ │ │ ├── main.py.svn-base │ │ │ ├── molecule.py.svn-base │ │ │ └── task.py.svn-base │ ├── __init__.py │ ├── bulk.py │ ├── calcfactory.py │ ├── io.py │ ├── main.py │ ├── molecule.py │ └── task.py ├── test │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ ├── dimer_method.py.svn-base │ │ │ ├── vtk_data.py.svn-base │ │ │ └── vtk_pipeline.py.svn-base │ │ └── text-base │ │ │ ├── Ag-Cu100.py.svn-base │ │ │ ├── CO2_Au111.py.svn-base │ │ │ ├── COCu111.py.svn-base │ │ │ ├── COCu111_2.py.svn-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── ag.py.svn-base │ │ │ ├── atom.py.svn-base │ │ │ ├── bader.py.svn-base │ │ │ ├── basin.py.svn-base │ │ │ ├── build.py.svn-base │ │ │ ├── center.py.svn-base │ │ │ ├── cmdline.py.svn-base │ │ │ ├── com.py.svn-base │ │ │ ├── coverage.py.svn-base │ │ │ ├── crystal.py.svn-base │ │ │ ├── dihedralconstraint.py.svn-base │ │ │ ├── dimer.py.svn-base │ │ │ ├── dimer_method.py.svn-base │ │ │ ├── distmom.py.svn-base │ │ │ ├── emt.py.svn-base │ │ │ ├── emt1.py.svn-base │ │ │ ├── emt2.py.svn-base │ │ │ ├── example.py.svn-base │ │ │ ├── geometry.py.svn-base │ │ │ ├── h2.py.svn-base │ │ │ ├── hcp.py.svn-base │ │ │ ├── maxwellboltzmann.py.svn-base │ │ │ ├── md.py.svn-base │ │ │ ├── n2.py.svn-base │ │ │ ├── neb.py.svn-base │ │ │ ├── neighbor.py.svn-base │ │ │ ├── noncollinear.py.svn-base │ │ │ ├── properties.py.svn-base │ │ │ ├── pull.py.svn-base │ │ │ ├── repeat_FixAtoms.py.svn-base │ │ │ ├── replay.py.svn-base │ │ │ ├── rotate.py.svn-base │ │ │ ├── rotate_euler.py.svn-base │ │ │ ├── scaled_positions.py.svn-base │ │ │ ├── stm.py.svn-base │ │ │ ├── strain.py.svn-base │ │ │ ├── strain_emt.py.svn-base │ │ │ ├── things.py.svn-base │ │ │ ├── unitcellfilter.py.svn-base │ │ │ ├── vacancy.py.svn-base │ │ │ ├── verlet.py.svn-base │ │ │ ├── vib.py.svn-base │ │ │ ├── vtk_data.py.svn-base │ │ │ └── vtk_pipeline.py.svn-base │ ├── Ag-Cu100.py │ ├── CO2_Au111.py │ ├── COCu111.py │ ├── COCu111_2.py │ ├── __init__.py │ ├── abinit │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── abinit_cmdline.py.svn-base │ │ └── abinit_cmdline.py │ ├── ag.py │ ├── atom.py │ ├── bader.py │ ├── basin.py │ ├── build.py │ ├── castep │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── castep_interface.py.svn-base │ │ └── castep_interface.py │ ├── center.py │ ├── cmdline.py │ ├── cmr │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── __init__.py.svn-base │ │ │ │ ├── ase_rw.py.svn-base │ │ │ │ ├── cmr_rw.py.svn-base │ │ │ │ ├── reactions.py.svn-base │ │ │ │ ├── reactions_run.py.svn-base │ │ │ │ ├── reactions_test.py.svn-base │ │ │ │ ├── reactions_xsimple.py.svn-base │ │ │ │ └── rw.py.svn-base │ │ ├── __init__.py │ │ ├── ase_rw.py │ │ ├── cmr_rw.py │ │ ├── reactions.py │ │ ├── reactions_run.py │ │ ├── reactions_test.py │ │ ├── reactions_xsimple.py │ │ └── rw.py │ ├── com.py │ ├── coverage.py │ ├── crystal.py │ ├── dihedralconstraint.py │ ├── dimer.py │ ├── dimer_method.py │ ├── distmom.py │ ├── elk │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── elk_cmdline.py.svn-base │ │ └── elk_cmdline.py │ ├── emt.py │ ├── emt1.py │ ├── emt2.py │ ├── example.py │ ├── fio │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── abinit.py.svn-base │ │ │ │ ├── info.py.svn-base │ │ │ │ ├── magmom.py.svn-base │ │ │ │ ├── netcdf.py.svn-base │ │ │ │ ├── oi.py.svn-base │ │ │ │ ├── oldtraj.py.svn-base │ │ │ │ ├── trajectory.py.svn-base │ │ │ │ └── v_sim.py.svn-base │ │ ├── abinit.py │ │ ├── info.py │ │ ├── magmom.py │ │ ├── netcdf.py │ │ ├── oi.py │ │ ├── oldtraj.py │ │ ├── trajectory.py │ │ └── v_sim.py │ ├── fleur │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── fleur_cmdline.py.svn-base │ │ └── fleur_cmdline.py │ ├── geometry.py │ ├── h2.py │ ├── hcp.py │ ├── jacapo │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── jacapo.py.svn-base │ │ └── jacapo.py │ ├── maxwellboltzmann.py │ ├── md.py │ ├── n2.py │ ├── neb.py │ ├── neighbor.py │ ├── noncollinear.py │ ├── nwchem │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ └── nwchem_cmdline.py.svn-base │ │ └── nwchem_cmdline.py │ ├── properties.py │ ├── pull.py │ ├── repeat_FixAtoms.py │ ├── replay.py │ ├── rotate.py │ ├── rotate_euler.py │ ├── scaled_positions.py │ ├── stm.py │ ├── strain.py │ ├── strain_emt.py │ ├── things.py │ ├── unitcellfilter.py │ ├── vacancy.py │ ├── vasp │ │ ├── .svn │ │ │ ├── entries │ │ │ └── text-base │ │ │ │ ├── vasp_Al_volrelax.py.svn-base │ │ │ │ └── vasp_co.py.svn-base │ │ ├── vasp_Al_volrelax.py │ │ └── vasp_co.py │ ├── verlet.py │ ├── vib.py │ ├── vtk_data.py │ └── vtk_pipeline.py ├── thermochemistry.py ├── topology │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ ├── __init__.pyc.svn-base │ │ │ ├── bnn.pyc.svn-base │ │ │ ├── bor.pyc.svn-base │ │ │ ├── cds.pyc.svn-base │ │ │ ├── ctn.pyc.svn-base │ │ │ ├── nbo.pyc.svn-base │ │ │ ├── pcu.pyc.svn-base │ │ │ ├── pth.pyc.svn-base │ │ │ ├── pto.pyc.svn-base │ │ │ ├── pts.pyc.svn-base │ │ │ ├── ptt.pyc.svn-base │ │ │ ├── pyr.pyc.svn-base │ │ │ ├── sra.pyc.svn-base │ │ │ ├── srs.pyc.svn-base │ │ │ ├── stp.pyc.svn-base │ │ │ └── tbo.pyc.svn-base │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── __init__.pyc.svn-base │ │ │ ├── bnn.py.svn-base │ │ │ ├── bnn.pyc.svn-base │ │ │ ├── bor.py.svn-base │ │ │ ├── bor.pyc.svn-base │ │ │ ├── cds.py.svn-base │ │ │ ├── cds.pyc.svn-base │ │ │ ├── ctn.py.svn-base │ │ │ ├── ctn.pyc.svn-base │ │ │ ├── dia.py.svn-base │ │ │ ├── factor_calc.py.svn-base │ │ │ ├── nbo.py.svn-base │ │ │ ├── nbo.pyc.svn-base │ │ │ ├── pcu.py.svn-base │ │ │ ├── pcu.pyc.svn-base │ │ │ ├── pth.py.svn-base │ │ │ ├── pth.pyc.svn-base │ │ │ ├── pto.py.svn-base │ │ │ ├── pto.pyc.svn-base │ │ │ ├── pts.py.svn-base │ │ │ ├── pts.pyc.svn-base │ │ │ ├── ptt.py.svn-base │ │ │ ├── ptt.pyc.svn-base │ │ │ ├── pyr.py.svn-base │ │ │ ├── pyr.pyc.svn-base │ │ │ ├── sra.py.svn-base │ │ │ ├── sra.pyc.svn-base │ │ │ ├── srs.py.svn-base │ │ │ ├── srs.pyc.svn-base │ │ │ ├── stp.py.svn-base │ │ │ ├── stp.pyc.svn-base │ │ │ ├── tbo.py.svn-base │ │ │ └── tbo.pyc.svn-base │ ├── Td.py │ ├── Td.pyc │ ├── __init__.py │ ├── __init__.pyc │ ├── bnn.py │ ├── bnn.pyc │ ├── bor.py │ ├── bor.pyc │ ├── cds.py │ ├── cds.pyc │ ├── chs1.py │ ├── chs1.pyc │ ├── chs1_based_on_cgd.py │ ├── ctn.py │ ├── ctn.pyc │ ├── dia.py │ ├── dia.py.old │ ├── dia.pyc │ ├── dia_B2.py │ ├── dia_B2.pyc │ ├── eta_c.py │ ├── eta_c.pyc │ ├── eta_c3.py │ ├── eta_c3.pyc │ ├── eta_c4.py │ ├── eta_c4.pyc │ ├── gar.py │ ├── iac.py │ ├── iac.pyc │ ├── ibd.py │ ├── ibd.pyc │ ├── ifi.py │ ├── ifi.pyc │ ├── lig_c.py │ ├── lig_c.pyc │ ├── mfu4.py │ ├── mfu4.pyc │ ├── mil53.py │ ├── mil53.py.dimer.dnw │ ├── mil53.pyc │ ├── mtn_e.py │ ├── mtn_e.pyc │ ├── nbo.py │ ├── nbo.pyc │ ├── ntt.py │ ├── ntt.pyc │ ├── ntt_46.py │ ├── ntt_46.pyc │ ├── pcu.py │ ├── pcu.pyc │ ├── pth.py │ ├── pth.pyc │ ├── pto.py │ ├── pto.pyc │ ├── pts.py │ ├── pts.pyc │ ├── ptt.py │ ├── ptt.pyc │ ├── pyr.py │ ├── pyr.pyc │ ├── pyr_c.py │ ├── pyr_c.pyc │ ├── qom.py │ ├── qom.pyc │ ├── rhr.py │ ├── rhr.pyc │ ├── rtl.py │ ├── rtl.pyc │ ├── soc.py │ ├── soc.pyc │ ├── sod.py │ ├── sod.pyc │ ├── spn.py │ ├── spn.pyc │ ├── sqc19.py │ ├── sqc19.pyc │ ├── sqp_B1.py │ ├── sqp_B2.py │ ├── sqp_B2.pyc │ ├── sqp_b.pyc │ ├── sra.py │ ├── sra.pyc │ ├── srs.py │ ├── srs.pyc │ ├── srs_a_c.py │ ├── srs_a_c.pyc │ ├── srs_c.py │ ├── srs_c.pyc │ ├── srs_c2s.py │ ├── srs_c2s.pyc │ ├── srs_c3.py │ ├── srs_c3.pyc │ ├── srs_c4.py │ ├── srs_c4.pyc │ ├── srs_c4s.py │ ├── srs_c4s.pyc │ ├── srs_c8.py │ ├── srs_c8.pyc │ ├── stp.py │ ├── stp.pyc │ ├── tbo.py │ ├── tbo.pyc │ ├── ths_c.py │ ├── ths_c.pyc │ ├── twt_c.py │ ├── twt_c.pyc │ ├── twt_c3.py │ └── twt_c3.pyc ├── transport │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── calculators.py.svn-base │ │ │ ├── greenfunction.py.svn-base │ │ │ ├── selfenergy.py.svn-base │ │ │ ├── stm.py.svn-base │ │ │ ├── stm_test.py.svn-base │ │ │ ├── test_transport_calulator.py.svn-base │ │ │ └── tools.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── calculators.py │ ├── calculators.pyc │ ├── greenfunction.py │ ├── greenfunction.pyc │ ├── selfenergy.py │ ├── selfenergy.pyc │ ├── stm.py │ ├── stm.pyc │ ├── stm_test.py │ ├── test_transport_calulator.py │ ├── tools.py │ └── tools.pyc ├── units.py ├── units.pyc ├── utils │ ├── .svn │ │ ├── entries │ │ ├── prop-base │ │ │ └── molecule_test.py.svn-base │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── adsorb.py.svn-base │ │ │ ├── bee.py.svn-base │ │ │ ├── deprecate.py.svn-base │ │ │ ├── eos.py.svn-base │ │ │ ├── geometry.py.svn-base │ │ │ ├── linesearch.py.svn-base │ │ │ ├── memory.py.svn-base │ │ │ └── molecule_test.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── adsorb.py │ ├── bee.py │ ├── deprecate.py │ ├── eos.py │ ├── geometry.py │ ├── linesearch.py │ ├── linesearch.pyc │ ├── memory.py │ ├── memory.pyc │ └── molecule_test.py ├── version.py ├── version.pyc ├── vibrations.py ├── visualize │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── colortable.py.svn-base │ │ │ ├── fieldplotter.py.svn-base │ │ │ ├── primiplotter.py.svn-base │ │ │ └── sage.py.svn-base │ ├── __init__.py │ ├── __init__.pyc │ ├── colortable.py │ ├── fieldplotter.py │ ├── primiplotter.py │ ├── sage.py │ └── vtk │ │ ├── .svn │ │ ├── entries │ │ └── text-base │ │ │ ├── __init__.py.svn-base │ │ │ ├── atoms.py.svn-base │ │ │ ├── cell.py.svn-base │ │ │ ├── data.py.svn-base │ │ │ ├── grid.py.svn-base │ │ │ ├── module.py.svn-base │ │ │ ├── pipeline.py.svn-base │ │ │ ├── sources.py.svn-base │ │ │ └── volume.py.svn-base │ │ ├── __init__.py │ │ ├── atoms.py │ │ ├── cell.py │ │ ├── data.py │ │ ├── grid.py │ │ ├── module.py │ │ ├── pipeline.py │ │ ├── sources.py │ │ └── volume.py └── xrdebye.py ├── AuToGraFS_02042016.tar.gz ├── AuToGraFS_LinkerGuide.pdf ├── AuToGraFS_examples ├── control.txt ├── mof.gin └── mof.xyz ├── COPYING ├── COPYING.LESSER ├── LICENSE ├── README.md └── autografs_0.1.1.tar.gz /About_Scaling_Topologies.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/About_Scaling_Topologies.pdf -------------------------------------------------------------------------------- /AuToGraFS-GUI-dependencies.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS-GUI-dependencies.py -------------------------------------------------------------------------------- /AuToGraFS-GUI.0.1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS-GUI.0.1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1.tar.gz -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/__init__.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/align.py.recovered.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/align.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/atom.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/atoms.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/constraints.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/gen2cif.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/mofgen.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/parallel.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/prop-base/units.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/__init__.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/__init__.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/__init__.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/align.py.rec.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/align.py.rec.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/align.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/align.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/align.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/align.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/all.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/all.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/atom.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/atom.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/atom.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/atom.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/atoms.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/atoms.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/atoms.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/atoms.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/bigmol.xyz.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/bigmol.xyz.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/bigmol2.inp.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/bigmol2.inp.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/bigmol2.xyz.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/bigmol2.xyz.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/dimer.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/dimer.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/gen2cif.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/gen2cif.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/infrared.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/infrared.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/input.txt.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/input.txt.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/junk.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/junk.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/mofgen.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/mofgen.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/neb.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/neb.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/old.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/old.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/parallel.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/parallel.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/parallel.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/parallel.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/phonons.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/phonons.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/structure.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/structure.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/svnversion.py.svn-base: -------------------------------------------------------------------------------- 1 | svnversion = "2515" 2 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/units.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/units.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/units.pyc.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/units.pyc.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/version.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/version.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/vibrations.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/vibrations.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/.svn/text-base/xrdebye.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/.svn/text-base/xrdebye.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/AuToGraFS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/AuToGraFS.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/align.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/align.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/align.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/align.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/all.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/all.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/atom.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/atom.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/atom.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/atoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/atoms.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/atoms.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/atoms.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- 1 | """Interfaces to different ASE compatible force-calculators.""" 2 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/__init__.py: -------------------------------------------------------------------------------- 1 | """Interfaces to different ASE compatible force-calculators.""" 2 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/abinit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/abinit.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/aims.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/aims.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/castep.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/castep.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/dacapo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/dacapo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/dacapo.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/dacapo.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/dftb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/dftb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/elk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/elk.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/emt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/emt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/exciting.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/exciting.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/fleur.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/fleur.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/general.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/general.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/general.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/general.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/interface.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/interface.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/.svn/text-base/version.py.svn-base: -------------------------------------------------------------------------------- 1 | version = '0.6.7' 2 | 3 | 4 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/changed.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/changed.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/jacapo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/jacapo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/lda_psp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/lda_psp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/mayavis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/mayavis.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/pbe_psp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/pbe_psp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/pw91_psp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/pw91_psp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/setup.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/validate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/jacapo/validate.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/jacapo/version.py: -------------------------------------------------------------------------------- 1 | version = '0.6.7' 2 | 3 | 4 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/lammps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/lammps.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/lj.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/lj.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/morse.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/morse.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/neighborlist.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/neighborlist.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/neighborlist.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/neighborlist.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/nwchem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/nwchem.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/siesta.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/siesta.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/singlepoint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/singlepoint.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/singlepoint.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/singlepoint.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/test.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/test.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/test.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/tip3p.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/tip3p.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/turbomole.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/turbomole.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/vasp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/vasp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/calculators/vdwcorrection.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/calculators/vdwcorrection.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/base.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/cluster.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/cluster.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/compounds.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/compounds.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/cubic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/cubic.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/au.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/au.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/fcc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/fcc.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/hcp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/hcp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/data/symmetry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/data/symmetry.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/decahedron.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/decahedron.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/factory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/factory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/hexagonal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/hexagonal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/icosahedron.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/icosahedron.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/octahedron.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/octahedron.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/cluster/wulff.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/cluster/wulff.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/constraints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/constraints.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/constraints.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/constraints.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/dbh24.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/dbh24.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/g2.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/g2.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/g2_1.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/g2_1.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/g2_2.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/g2_2.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/s22.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/s22.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/.svn/text-base/vdw.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/.svn/text-base/vdw.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/alternatives.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/alternatives.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/cccbdb_ip.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/cccbdb_ip.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/colors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/colors.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/dbh24.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/dbh24.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/extra_molecules.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/extra_molecules.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1_ref.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1_ref.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1_ref_g03.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1_ref_g03.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1_ref_vasp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1_ref_vasp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_1_ref_wien97.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_1_ref_wien97.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/g2_2.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/g2_2.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/gmtkn30.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/gmtkn30.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/molecules.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/molecules.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/s22.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/s22.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmfp06d.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmfp06d.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmgmjbp04n.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmgmjbp04n.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmxr200x.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmxr200x.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmxr200x_tm1r2006.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmxr200x_tm1r2006.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmxr200x_tm2r2007.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmxr200x_tm2r2007.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/tmxr200x_tm3r2008.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/tmxr200x_tm3r2008.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/uff_atomtypes.nconn_only.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/uff_atomtypes.nconn_only.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/uff_atomtypes.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/uff_atomtypes.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/uff_atomtypes.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/uff_atomtypes.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/vdw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/vdw.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/data/vdw.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/data/vdw.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/.svn/prop-base/linear_linker_comfiles_bad.tar.bz2.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_barepw.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_pw.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_pw4.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_pw4.xyz.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_pw6.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/cu_pw6.xyz.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/mof5.inp.orig.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/mof5.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/mof5.inp.tmp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/mof5.old.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/mof5.xyz.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/ni_pw6.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/tetphenyl.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/zn_pw.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/zn_pw.xyz.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/.svn/prop-base/zn_pw6.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/C_centre.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/C_centre.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Cu_PW4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Cu_PW4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Cu_PW6.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Cu_PW6.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Ni_PW6.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Ni_PW6.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Zn_PW4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Zn_PW4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Zn_PW6.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Zn_PW6.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/Zr6.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/Zr6.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/mfu4_Zn.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/mfu4_Zn.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/mfu4_ZnCo4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/mfu4_ZnCo4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/mof5.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/mof5.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/tetphenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/tetphenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/triazine.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/triazine.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/centers/trimeric_Al_d3h.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/centers/trimeric_Al_d3h.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/functional_groups/CH3.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/functional_groups/CH3.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/functional_groups/F.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/functional_groups/F.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/functional_groups/NH2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/functional_groups/NH2.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/functional_groups/water.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/functional_groups/water.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/.svn/prop-base/tetraphenyl_Td.inp.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 1 4 | * 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/14naphthalene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/14naphthalene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/14tetracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/14tetracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/15phenanthrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/15phenanthrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/15pyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/15pyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/16anthracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/16anthracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/16naphthalene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/16naphthalene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/16phenanthrene-2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/16phenanthrene-2.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/16phenanthrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/16phenanthrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/16tetracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/16tetracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/23anthracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/23anthracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/2acetyl1cubane.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/2acetyl1cubane.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/2benz1acetyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/2benz1acetyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/2benz1peropyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/2benz1peropyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/2benz1pyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/2benz1pyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/34anthracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/34anthracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/3benz2acetyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/3benz2acetyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/5phenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/5phenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/6phenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/6phenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/7phenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/7phenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/8phenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/8phenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/N3SBDC.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/N3SBDC.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/N3SBDC.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/N3SBDC.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/N3TPDC.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/N3TPDC.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/N3TPDC.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/N3TPDC.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/R2_benzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/R2_benzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/R3_benzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/R3_benzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/R4_benzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/R4_benzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/R5_benzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/R5_benzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/acetylene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/acetylene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/anthracene_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/anthracene_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/azobenzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/azobenzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/benzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/benzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/benzene.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/benzene.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/benzeneF2.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/benzeneF2.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/benzene_3.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/benzene_3.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/benzene_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/benzene_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/biacetylene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/biacetylene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/bicyclooctane.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/bicyclooctane.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/biphenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/biphenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/biphenyl_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/biphenyl_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/bipy.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/bipy.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/cam.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/cam.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/chrysene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/chrysene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/coronene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/coronene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/cubane.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/cubane.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/dabco.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/dabco.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/dibenzocoronene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/dibenzocoronene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/halfpyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/halfpyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/pentacene_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/pentacene_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/peropyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/peropyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/peropyrene_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/peropyrene_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/phenalene_3.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/phenalene_3.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/phenanthrene_3.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/phenanthrene_3.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/phenazine.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/phenazine.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/pyrene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/pyrene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/stilbene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/stilbene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/terphenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/terphenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/tetracene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/tetracene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/tetracene_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/tetracene_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/tetraphenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/tetraphenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/tetraphenyl_Td.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/tetraphenyl_Td.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triacetylene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triacetylene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triazine.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triazine.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triphenyl.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triphenyl.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triphenyl_4.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triphenyl_4.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triphenylbenzene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triphenylbenzene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/triphenylene.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/triphenylene.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/linkers/water.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/linkers/water.inp -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/HKUST-1.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/HKUST-1.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/butterfly.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/butterfly.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/cube.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/cube.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/dia.model: -------------------------------------------------------------------------------- 1 | dia_exact.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/dia_exact.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/dia_exact.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/hex_planar.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/hex_planar.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/irmof.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/irmof.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/database/models/sqp.model: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/database/models/sqp.model -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/.svn/text-base/dos.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/.svn/text-base/dos.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/.svn/text-base/stm.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/.svn/text-base/stm.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/dos.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/dos.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/dos.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/dos.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/kpoints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/kpoints.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/kpoints.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/kpoints.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/stm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/stm.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/stm.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/stm.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/wannier.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/wannier.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/dft/wannier.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dft/wannier.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/dimer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/dimer.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/Al100.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/Al100.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/COCu111.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/COCu111.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/Pt_island.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/Pt_island.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/neb1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/neb1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/plot-ase-atoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/plot-ase-atoms.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/examples/stm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/examples/stm.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/ag.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/ag.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/colors.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/colors.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/dft.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/dft.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/gui.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/gui.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/i18n.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/i18n.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/neb.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/neb.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/.svn/text-base/view.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/.svn/text-base/view.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/ag.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/ag.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/bulk_modulus.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/bulk_modulus.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/calculator.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/colors.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/colors.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/constraints.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/constraints.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/crystal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/crystal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/debug.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/debug.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/defaults.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/defaults.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/dft.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/dft.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/energyforces.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/energyforces.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/execute.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/execute.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/graphene.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/graphene.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/graphs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/graphs.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/gtkexcepthook.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/gtkexcepthook.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/gui.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/gui.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/i18n.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/i18n.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/images.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/images.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/languages/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/languages/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/languages/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/languages/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/languages/da.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/languages/da.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/languages/en.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/languages/en.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/minimize.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/minimize.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/movie.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/movie.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/nanoparticle.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/nanoparticle.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/nanotube.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/nanotube.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/neb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/neb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/ag.pot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/ag.pot -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/da_DK/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/da_DK/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/da_DK/LC_MESSAGES/ag.po: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/da_DK/LC_MESSAGES/ag.po -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/en_GB/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/en_GB/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/en_GB/LC_MESSAGES/ag.po: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/en_GB/LC_MESSAGES/ag.po -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/es_ES/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/es_ES/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/es_ES/LC_MESSAGES/ag.po: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/es_ES/LC_MESSAGES/ag.po -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/po/makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/po/makefile -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/progress.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/progress.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/pybutton.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/pybutton.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/quickinfo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/quickinfo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/render.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/render.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/repeat.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/repeat.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/rot_tools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/rot_tools.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/rotate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/rotate.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/scaling.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/scaling.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/settings.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/settings.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/setupwindow.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/setupwindow.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/simulation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/simulation.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/status.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/status.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/surfaceslab.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/surfaceslab.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/view.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/view.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/gui/widgets.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/gui/widgets.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/infrared.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/infrared.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/input.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/input.txt -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/prop-base/cmr_io.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/adf.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/adf.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/aims.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/aims.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/ascii.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/ascii.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/bader.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/bader.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/cfg.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/cfg.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/cif.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/cif.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/cmdft.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/cmdft.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/cube.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/cube.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/dftb.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/dftb.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/eps.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/eps.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/etsf.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/etsf.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/g09.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/g09.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/gen.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/gen.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/gin.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/gin.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/iwm.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/iwm.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/model.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/model.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/mol.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/mol.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/pdb.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/pdb.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/plt.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/plt.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/png.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/png.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/pov.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/pov.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/py.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/py.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/sdf.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/sdf.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/uff.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/uff.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/v_sim.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/v_sim.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/vasp.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/vasp.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/vnl.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/vnl.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/xsf.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/xsf.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/.svn/text-base/xyz.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/.svn/text-base/xyz.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/abinit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/abinit.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/adf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/adf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/adf.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/adf.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/aims.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/aims.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/ascii.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/ascii.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/bader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/bader.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/bundletrajectory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/bundletrajectory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/bundletrajectory.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/bundletrajectory.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/castep.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/castep.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cfg.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cfg.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cif.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cif.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cif.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cif.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cmdft.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cmdft.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cmr_io.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cmr_io.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cube.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cube.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/cube.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/cube.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/dacapo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/dacapo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/dftb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/dftb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/eps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/eps.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/etsf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/etsf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/exciting.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/exciting.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/findsym.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/findsym.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/fortranfile.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/fortranfile.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/g09.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/g09.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/g09.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/g09.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gen.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gen.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gen.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gin.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gin.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gin.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gpawtext.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gpawtext.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/gpawtext.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/gpawtext.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/iwm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/iwm.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/lammps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/lammps.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/model.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/model.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/model.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/mol.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/mol.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/netcdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/netcdf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/nwchem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/nwchem.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/pdb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/pdb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/plt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/plt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/plt.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/plt.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/png.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/png.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/pov.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/pov.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/pupynere.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/pupynere.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/py.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/py.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/sdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/sdf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/siesta.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/siesta.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/trajectory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/trajectory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/trajectory.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/trajectory.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/turbomole.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/turbomole.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/uff.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/uff.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/uff.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/uff.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/v_sim.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/v_sim.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/vasp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/vasp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/vnl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/vnl.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/vtkxml.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/vtkxml.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/wien2k.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/wien2k.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/xsf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/xsf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/xyz.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/xyz.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/io/xyz.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/io/xyz.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/junk: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/junk -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/bravais.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/bravais.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/bulk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/bulk.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/bulk.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/bulk.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/compounds.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/compounds.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/cubic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/cubic.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/general_surface.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/general_surface.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/general_surface.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/general_surface.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/hexagonal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/hexagonal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/monoclinic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/monoclinic.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/orthorhombic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/orthorhombic.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/cell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/cell.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/cell.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/cell.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/crystal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/crystal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/crystal.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/crystal.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/spacegroup.dat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/spacegroup.dat -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/spacegroup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/spacegroup.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/spacegroup/spacegroup.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/spacegroup/spacegroup.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/surface.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/surface.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/surface.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/surface.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/tetragonal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/tetragonal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/lattice/triclinic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/lattice/triclinic.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/.svn/text-base/md.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/.svn/text-base/md.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/.svn/text-base/npt.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/.svn/text-base/npt.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/langevin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/langevin.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/logger.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/logger.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/md.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/md.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/npt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/npt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/nptberendsen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/nptberendsen.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/nvtberendsen.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/nvtberendsen.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/velocitydistribution.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/velocitydistribution.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/md/verlet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/md/verlet.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/neb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/neb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/neb.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/neb.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/old.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/old.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/old.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/old.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/basin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/basin.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/bfgs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/bfgs.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/bfgs.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/bfgs.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/bfgslinesearch.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/bfgslinesearch.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/bfgslinesearch.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/bfgslinesearch.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/fire.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/fire.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/fire.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/fire.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/fmin_bfgs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/fmin_bfgs.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/lbfgs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/lbfgs.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/lbfgs.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/lbfgs.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/mdmin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/mdmin.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/mdmin.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/mdmin.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/oldqn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/oldqn.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/optimize.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/optimize.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/optimize.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/optimize.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/sciopt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/sciopt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/.svn/prop-base/C2_Cu100.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/C2_Cu100.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/C2_Cu100.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/C5H12.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/C5H12.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/CO_Au111.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/CO_Au111.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/Cu_bulk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/Cu_bulk.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/H2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/H2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/N2Cu_relax.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/N2Cu_relax.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/generate_rst.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/generate_rst.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/nanoparticle.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/nanoparticle.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/neb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/neb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/optimize/test/test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/optimize/test/test.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/parallel.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/parallel.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/parallel.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/parallel.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/phonons.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/phonons.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/quaternions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/quaternions.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/aligned_square.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/aligned_square.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/assemble0.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/assemble0.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/assemble1.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/assemble1.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/control.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/control.txt -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/dummy_mol.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/dummy_mol.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/frags.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/frags.out -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/model_square.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/model_square.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/mof.gin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/mof.gin -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/mof.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/mof.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/pre-aligned_square.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/pre-aligned_square.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/sandpit/pre-model_square.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/sandpit/pre-model_square.xyz -------------------------------------------------------------------------------- /AuToGraFS_0.1/structure.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/structure.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/structure.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/structure.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/svnversion.py: -------------------------------------------------------------------------------- 1 | svnversion = "2515" 2 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/svnversion.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/svnversion.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/svnversion_io.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/svnversion_io.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/.svn/text-base/io.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/.svn/text-base/io.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/bulk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/bulk.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/calcfactory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/calcfactory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/io.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/io.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/main.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/molecule.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/tasks/task.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/tasks/task.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/prop-base/dimer_method.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/prop-base/vtk_data.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/prop-base/vtk_pipeline.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/ag.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/ag.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/com.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/com.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/emt.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/emt.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/h2.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/h2.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/hcp.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/hcp.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/md.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/md.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/n2.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/n2.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/neb.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/neb.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/stm.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/stm.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/.svn/text-base/vib.py.svn-base: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/.svn/text-base/vib.py.svn-base -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/Ag-Cu100.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/Ag-Cu100.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/CO2_Au111.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/CO2_Au111.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/COCu111.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/COCu111.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/COCu111_2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/COCu111_2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/abinit/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/abinit/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/abinit/abinit_cmdline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/abinit/abinit_cmdline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/ag.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/ag.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/atom.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/bader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/bader.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/basin.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/basin.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/build.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/build.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/castep/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/castep/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/castep/castep_interface.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/castep/castep_interface.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/center.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/center.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmdline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmdline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/.svn/text-base/__init__.py.svn-base: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/ase_rw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/ase_rw.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/cmr_rw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/cmr_rw.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/reactions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/reactions.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/reactions_run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/reactions_run.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/reactions_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/reactions_test.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/reactions_xsimple.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/reactions_xsimple.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/cmr/rw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/cmr/rw.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/com.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/com.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/coverage.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/coverage.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/crystal.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/crystal.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/dihedralconstraint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/dihedralconstraint.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/dimer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/dimer.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/dimer_method.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/dimer_method.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/distmom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/distmom.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/elk/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/elk/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/elk/elk_cmdline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/elk/elk_cmdline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/emt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/emt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/emt1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/emt1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/emt2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/emt2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/example.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/example.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/abinit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/abinit.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/info.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/info.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/magmom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/magmom.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/netcdf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/netcdf.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/oi.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/oi.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/oldtraj.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/oldtraj.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/trajectory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/trajectory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fio/v_sim.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fio/v_sim.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fleur/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fleur/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/fleur/fleur_cmdline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/fleur/fleur_cmdline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/geometry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/geometry.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/h2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/h2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/hcp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/hcp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/jacapo/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/jacapo/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/jacapo/jacapo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/jacapo/jacapo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/maxwellboltzmann.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/maxwellboltzmann.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/md.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/md.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/n2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/n2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/neb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/neb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/neighbor.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/neighbor.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/noncollinear.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/noncollinear.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/nwchem/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/nwchem/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/nwchem/nwchem_cmdline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/nwchem/nwchem_cmdline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/properties.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/properties.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/pull.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/pull.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/repeat_FixAtoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/repeat_FixAtoms.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/replay.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/replay.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/rotate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/rotate.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/rotate_euler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/rotate_euler.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/scaled_positions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/scaled_positions.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/stm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/stm.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/strain.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/strain.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/strain_emt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/strain_emt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/things.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/things.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/unitcellfilter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/unitcellfilter.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vacancy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vacancy.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vasp/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vasp/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vasp/vasp_Al_volrelax.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vasp/vasp_Al_volrelax.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vasp/vasp_co.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vasp/vasp_co.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/verlet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/verlet.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vib.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vib.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vtk_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vtk_data.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/test/vtk_pipeline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/test/vtk_pipeline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/thermochemistry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/thermochemistry.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/__init__.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/bnn.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/bor.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/cds.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/ctn.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/nbo.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/pcu.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/pth.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/pto.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/pts.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/ptt.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/pyr.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/sra.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/srs.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/stp.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/.svn/prop-base/tbo.pyc.svn-base: -------------------------------------------------------------------------------- 1 | K 13 2 | svn:mime-type 3 | V 24 4 | application/octet-stream 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/Td.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/Td.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/Td.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/Td.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/bnn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/bnn.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/bnn.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/bnn.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/bor.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/bor.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/bor.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/bor.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/cds.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/cds.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/cds.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/cds.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/chs1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/chs1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/chs1.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/chs1.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/chs1_based_on_cgd.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/chs1_based_on_cgd.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ctn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ctn.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ctn.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ctn.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/dia.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/dia.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/dia.py.old: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/dia.py.old -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/dia.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/dia.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/dia_B2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/dia_B2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/dia_B2.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/dia_B2.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c3.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c3.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c3.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c4.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/eta_c4.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/eta_c4.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/gar.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/gar.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/iac.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/iac.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/iac.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/iac.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ibd.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ibd.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ibd.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ibd.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ifi.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ifi.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ifi.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ifi.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/lig_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/lig_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/lig_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/lig_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mfu4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mfu4.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mfu4.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mfu4.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mil53.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mil53.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mil53.py.dimer.dnw: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mil53.py.dimer.dnw -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mil53.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mil53.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mtn_e.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mtn_e.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/mtn_e.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/mtn_e.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/nbo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/nbo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/nbo.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/nbo.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ntt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ntt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ntt.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ntt.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ntt_46.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ntt_46.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ntt_46.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ntt_46.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pcu.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pcu.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pcu.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pcu.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pth.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pth.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pth.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pth.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pto.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pto.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pto.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pto.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pts.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pts.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pts.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pts.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ptt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ptt.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ptt.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ptt.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pyr.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pyr.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pyr.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pyr.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pyr_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pyr_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/pyr_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/pyr_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/qom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/qom.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/qom.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/qom.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/rhr.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/rhr.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/rhr.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/rhr.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/rtl.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/rtl.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/rtl.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/rtl.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/soc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/soc.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/soc.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/soc.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sod.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sod.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sod.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sod.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/spn.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/spn.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/spn.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/spn.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqc19.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqc19.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqc19.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqc19.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqp_B1.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqp_B1.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqp_B2.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqp_B2.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqp_B2.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqp_B2.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sqp_b.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sqp_b.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sra.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sra.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/sra.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/sra.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_a_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_a_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_a_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_a_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c2s.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c2s.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c2s.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c2s.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c3.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c3.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c3.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c4.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c4.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c4.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c4s.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c4s.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c4s.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c4s.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c8.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c8.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/srs_c8.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/srs_c8.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/stp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/stp.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/stp.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/stp.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/tbo.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/tbo.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/tbo.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/tbo.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ths_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ths_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/ths_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/ths_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/twt_c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/twt_c.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/twt_c.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/twt_c.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/twt_c3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/twt_c3.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/topology/twt_c3.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/topology/twt_c3.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/calculators.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/calculators.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/calculators.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/calculators.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/greenfunction.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/greenfunction.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/greenfunction.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/greenfunction.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/selfenergy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/selfenergy.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/selfenergy.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/selfenergy.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/stm.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/stm.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/stm.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/stm.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/stm_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/stm_test.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/tools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/tools.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/transport/tools.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/transport/tools.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/units.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/units.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/units.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/units.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/.svn/prop-base/molecule_test.py.svn-base: -------------------------------------------------------------------------------- 1 | K 14 2 | svn:executable 3 | V 0 4 | 5 | END 6 | -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/adsorb.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/adsorb.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/bee.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/bee.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/deprecate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/deprecate.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/eos.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/eos.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/geometry.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/geometry.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/linesearch.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/linesearch.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/linesearch.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/linesearch.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/memory.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/memory.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/memory.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/memory.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/utils/molecule_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/utils/molecule_test.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/version.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/version.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/version.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/version.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/vibrations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/vibrations.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/__init__.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/__init__.pyc -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/colortable.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/colortable.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/fieldplotter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/fieldplotter.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/primiplotter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/primiplotter.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/sage.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/sage.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/.svn/entries: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/.svn/entries -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/__init__.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/atoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/atoms.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/cell.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/cell.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/data.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/grid.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/module.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/module.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/pipeline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/pipeline.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/sources.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/sources.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/visualize/vtk/volume.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/visualize/vtk/volume.py -------------------------------------------------------------------------------- /AuToGraFS_0.1/xrdebye.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_0.1/xrdebye.py -------------------------------------------------------------------------------- /AuToGraFS_02042016.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_02042016.tar.gz -------------------------------------------------------------------------------- /AuToGraFS_LinkerGuide.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_LinkerGuide.pdf -------------------------------------------------------------------------------- /AuToGraFS_examples/control.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_examples/control.txt -------------------------------------------------------------------------------- /AuToGraFS_examples/mof.gin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_examples/mof.gin -------------------------------------------------------------------------------- /AuToGraFS_examples/mof.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/AuToGraFS_examples/mof.xyz -------------------------------------------------------------------------------- /COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/COPYING -------------------------------------------------------------------------------- /COPYING.LESSER: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/COPYING.LESSER -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/README.md -------------------------------------------------------------------------------- /autografs_0.1.1.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/maddicoat/AuToGraFS/HEAD/autografs_0.1.1.tar.gz --------------------------------------------------------------------------------