├── .github └── workflows │ └── python-app.yml ├── .gitignore ├── DATA ├── SWNT(8,0) │ ├── spFalse │ │ ├── SWNT.DOS │ │ ├── SWNT.PDOS │ │ ├── SWNT.RHO.cube │ │ ├── SWNT.XSF │ │ ├── SWNT.bands │ │ ├── SWNT.xyz │ │ ├── input.fdf │ │ └── input.out │ └── spTrue │ │ ├── SWNT.DOS │ │ ├── SWNT.PDOS │ │ ├── SWNT.RHO.DN.cube │ │ ├── SWNT.STRUCT_OUT │ │ ├── SWNT.XSF │ │ ├── SWNT.bands │ │ ├── SWNT.xyz │ │ ├── input.fdf │ │ └── input.out ├── fractional-subfiles │ ├── graphite_c6.fdf │ └── graphite_c6params.fdf └── fractional │ ├── graphite_c6.fdf │ └── input.out ├── LICENSE ├── README.md ├── doc-code ├── Makefile ├── make.bat └── source │ ├── conf.py │ ├── index.rst │ └── models.rst ├── doc ├── bibdatabase.bib ├── figure │ ├── create_bint.png │ ├── create_swnt.png │ ├── graph1.jpg │ ├── graph2.jpg │ ├── mainwindow.png │ ├── post_bands.png │ └── post_dos.png ├── gui4dft.pdf ├── gui4dft.tex └── xparse.dtx ├── executable └── runEXEgenerator.bat ├── requirements-dev-qt.txt ├── requirements-dev.txt ├── requirements.txt ├── src ├── core_atomistic │ ├── atom.py │ ├── atomic_model.py │ ├── helpers.py │ ├── periodic_table.py │ └── project_file.py ├── core_atomistic_qt │ ├── opengl_base.py │ ├── qt_graph.py │ └── qt_image.py ├── gui4dft.py ├── run ├── run.bat └── src_gui4dft │ ├── models │ ├── bint.py │ ├── bn_plane.py │ ├── capedswcnt.py │ ├── caps │ │ ├── cap-10-0.xyz │ │ ├── cap-10-10.xyz │ │ ├── cap-19-0.xyz │ │ └── cap-6-6.xyz │ ├── cells │ │ ├── biphenylene.fdf │ │ ├── c2n.fdf │ │ ├── hgy.fdf │ │ ├── irida.fdf │ │ ├── psi-graphene.fdf │ │ ├── pti.fdf │ │ ├── toc.fdf │ │ └── tpdhg.fdf │ ├── graphene.py │ ├── hexagonal_plane.py │ ├── meta_graphene.py │ ├── swgnt.py │ ├── swnt.py │ └── trigonal_plane.py │ ├── program │ ├── ase.py │ ├── chargemol.py │ ├── chemdraw.py │ ├── crystal.py │ ├── dftb.py │ ├── fdfdata.py │ ├── firefly.py │ ├── gaussiancube.py │ ├── importer_exporter.py │ ├── lammps.py │ ├── octopus.py │ ├── qe.py │ ├── siesta.py │ ├── vasp.py │ ├── volumericdata.py │ ├── volumericdatablock.py │ ├── wien.py │ └── xsf.py │ ├── qtbased │ ├── gui4dftform.py │ ├── guiopengl.py │ ├── image3dexporter.py │ └── images │ │ ├── Close.png │ │ ├── Open.png │ │ ├── RedoX.png │ │ ├── RedoY.png │ │ ├── RedoZ.png │ │ ├── Save2D.png │ │ ├── Save3D.png │ │ ├── UndoX.png │ │ ├── UndoY.png │ │ ├── UndoZ.png │ │ ├── down.png │ │ ├── ico.png │ │ ├── left.png │ │ ├── murnaghan.png │ │ ├── murnaghanbirch.png │ │ ├── parabola.png │ │ ├── right.png │ │ └── up.png │ ├── ui │ ├── about.py │ ├── about.ui │ ├── form.py │ ├── form.ui │ ├── form_win.py │ ├── image3D.py │ ├── image3D.ui │ ├── runGUIgenerator-second.bat │ └── runGUIgenerator.bat │ └── utils │ ├── calculators.py │ └── electronic_prop_reader.py ├── tests ├── conftest.py ├── gui4dft │ ├── dftb.py │ ├── test_calculators.py │ ├── test_crystal.py │ ├── test_electronic_prop.py │ ├── test_fdf.py │ ├── test_firefly.py │ ├── test_importer.py │ ├── test_models.py │ ├── test_qe.py │ ├── test_siesta.py │ ├── test_vasp.py │ ├── test_volumeric_model.py │ └── test_wien.py ├── gui4dft_opengl │ ├── conftest.py │ ├── test_gui4dft.py │ ├── test_gui_create_model.py │ └── test_guiopengl.py └── ref_data │ ├── cell_param │ ├── 2-85 │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── 2-86 │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── 2-87 │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── 2-88 │ │ ├── siesta.fdf │ │ └── siesta.out │ └── 2-89 │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── crystal │ ├── corundum_optim │ │ ├── input.d12 │ │ ├── input.out │ │ └── optc001 │ └── h2o_optim │ │ ├── input.d12 │ │ ├── input.out │ │ └── opta001 │ ├── dftb │ └── h2o.gen │ ├── incorrect │ ├── siesta-empty.XSF │ ├── siesta-no-cell.fdf │ └── siesta-no-lat_const.fdf │ ├── lammps │ └── 60.lammpstrj │ ├── qe │ ├── si-relax │ │ ├── pw.in │ │ └── pw.out │ ├── si-scf │ │ ├── pw.Si.in │ │ └── pw.out │ └── si-vc-relax │ │ ├── pw.in │ │ └── pw.out │ ├── siesta │ ├── h2o-ang-charges │ │ ├── cube_and_xsf │ │ │ ├── rho2cube.inp │ │ │ ├── siesta.BADER │ │ │ ├── siesta.BADER.cube │ │ │ ├── siesta.XSF │ │ │ └── siesta.XV │ │ ├── siesta.STRUCT_OUT │ │ ├── siesta.fdf │ │ ├── siesta.out │ │ └── siesta.xyz │ ├── h2o-ang-ghost │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── h2o-ang-single-point │ │ ├── siesta.fdf │ │ └── siesta.out │ ├── h2o-ang │ │ ├── siesta.STRUCT_OUT │ │ ├── siesta.fdf │ │ ├── siesta.out │ │ └── siesta.xyz │ ├── h2o-bohr │ │ ├── siesta-params.fdf │ │ ├── siesta-without-cell.fdf │ │ ├── siesta.STRUCT_OUT │ │ ├── siesta.fdf │ │ ├── siesta.out │ │ └── siesta.xyz │ ├── h2o-scaled │ │ └── siesta.fdf │ └── h2o-zmatrix │ │ ├── OUT.UCELL.ZMATRIX │ │ ├── siesta.STRUCT_OUT │ │ ├── siesta.ZM │ │ ├── siesta.fdf │ │ ├── siesta.out │ │ └── siesta.xyz │ ├── siesta4-md │ ├── C112.DOS │ ├── C112.MD_CAR │ ├── siesta.fdf │ └── siesta.out │ ├── swcnt(8,0) │ ├── params.fdf │ ├── siesta.ANI │ ├── siesta.DOS │ ├── siesta.PDOS │ ├── siesta.bands │ ├── siesta.fdf │ └── siesta.out │ ├── swcnt(8,0)spin_polarized │ ├── params.fdf │ ├── siesta.DOS │ ├── 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