├── .editorconfig ├── .gitattributes ├── .github ├── release.yml └── workflows │ ├── lint.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .python-version ├── LICENSE ├── README.md ├── docs ├── Gemfile ├── Makefile ├── _config.yml ├── _includes │ ├── footer_custom.html │ └── nav_footer_custom.html ├── _templates │ └── layout.html ├── _themes │ ├── LICENSE │ ├── README.rst │ ├── flask_theme_support.py │ ├── kr │ │ ├── layout.html │ │ ├── relations.html │ │ ├── static │ │ │ ├── flasky.css_t │ │ │ └── small_flask.css │ │ └── theme.conf │ └── kr_small │ │ ├── layout.html │ │ ├── static │ │ └── flasky.css_t │ │ └── theme.conf ├── assets │ ├── Custodian.png │ ├── custodian_logo.png │ └── favicon.ico ├── changelog.md ├── conf.py ├── custodian.ansible.actions.md ├── custodian.ansible.interpreter.md ├── custodian.ansible.md ├── custodian.cli.converge_geometry.md ├── custodian.cli.converge_kpoints.md ├── custodian.cli.cstdn.md ├── custodian.cli.md ├── custodian.cli.run_nwchem.md ├── custodian.cli.run_vasp.md ├── custodian.cp2k.handlers.md ├── custodian.cp2k.interpreter.md ├── custodian.cp2k.jobs.md ├── custodian.cp2k.md ├── custodian.cp2k.utils.md ├── custodian.cp2k.validators.md ├── custodian.custodian.md ├── custodian.feff.handlers.md ├── custodian.feff.interpreter.md ├── custodian.feff.jobs.md ├── custodian.feff.md ├── custodian.gaussian.handlers.md ├── custodian.gaussian.jobs.md ├── custodian.gaussian.md ├── custodian.jdftx.jobs.md ├── custodian.jdftx.md ├── custodian.lobster.handlers.md ├── custodian.lobster.jobs.md ├── custodian.lobster.md ├── custodian.md ├── custodian.nwchem.handlers.md ├── custodian.nwchem.jobs.md ├── custodian.nwchem.md ├── custodian.qchem.handlers.md ├── custodian.qchem.jobs.md ├── custodian.qchem.md ├── custodian.qchem.utils.md ├── custodian.utils.md ├── custodian.vasp.handlers.md ├── custodian.vasp.interpreter.md ├── custodian.vasp.io.md ├── custodian.vasp.jobs.md ├── custodian.vasp.md ├── custodian.vasp.utils.md ├── custodian.vasp.validators.md ├── index.md ├── make.bat └── run.log ├── pyproject.toml ├── src └── custodian │ ├── __init__.py │ ├── ansible │ ├── __init__.py │ ├── actions.py │ └── interpreter.py │ ├── cli │ ├── __init__.py │ ├── converge_geometry.py │ ├── converge_kpoints.py │ ├── cstdn.py │ ├── run_nwchem.py │ └── run_vasp.py │ ├── cp2k │ ├── __init__.py │ ├── handlers.py │ ├── interpreter.py │ ├── jobs.py │ ├── utils.py │ └── validators.py │ ├── custodian.py │ ├── feff │ ├── __init__.py │ ├── handlers.py │ ├── interpreter.py │ └── jobs.py │ ├── gaussian │ ├── __init__.py │ ├── handlers.py │ └── jobs.py │ ├── jdftx │ ├── __init__.py │ └── jobs.py │ ├── lobster │ ├── __init__.py │ ├── handlers.py │ └── jobs.py │ ├── nwchem │ ├── __init__.py │ ├── handlers.py │ └── jobs.py │ ├── py.typed │ ├── qchem │ ├── __init__.py │ ├── handlers.py │ ├── jobs.py │ └── utils.py │ ├── utils.py │ └── vasp │ ├── __init__.py │ ├── handlers.py │ ├── interpreter.py │ ├── io.py │ ├── jobs.py │ ├── utils.py │ └── validators.py ├── tasks.py ├── tests ├── __init__.py ├── ansible │ ├── __init__.py │ └── test_interpreter.py ├── conftest.py ├── cp2k │ ├── __init__.py │ ├── test_handlers.py │ └── test_jobs.py ├── feff │ ├── __init__.py │ ├── test_handlers.py │ └── test_jobs.py ├── files │ ├── CHGCAR │ ├── CONTCAR │ ├── CONTCAR.eddav_eddrmm │ ├── CONTCAR.eddiag │ ├── INCAR │ ├── INCAR.algo_tet_only │ ├── INCAR.amin │ ├── INCAR.auto_nbands_parallel.gz │ ├── INCAR.ediff │ ├── INCAR.gga_all │ ├── INCAR.hybrid_all │ ├── INCAR.hybrid_normal │ ├── INCAR.ibrion │ ├── INCAR.kspacing │ ├── INCAR.metagga_all │ ├── INCAR.nelect │ ├── INCAR.symprec │ ├── INCAR.too_few_bands_round_error │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR_auto_nbands │ ├── OUTCAR_auto_nbands_parallel │ ├── POSCAR │ ├── POSCAR_mp-1200292.gz │ ├── POTCAR │ ├── POT_GGA_PAW_PBE │ │ ├── POTCAR.Fe.gz │ │ ├── POTCAR.Fe_pv.gz │ │ ├── POTCAR.Na.gz │ │ ├── POTCAR.Na_pv.gz │ │ ├── POTCAR.Ni.gz │ │ ├── POTCAR.Ni_pv.gz │ │ └── POTCAR.O.gz │ ├── aliasing │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ ├── vasp.aliasing │ │ └── vasp.aliasing_incar │ ├── bad_aeccar │ │ ├── AECCAR0 │ │ └── AECCAR2 │ ├── bad_vasprun │ │ └── vasprun.xml │ ├── checkpointing │ │ └── backup.tar │ ├── cp2k │ │ ├── cp2k.inp │ │ ├── cp2k.inp.hybrid │ │ ├── cp2k.inp.hybrid.orig │ │ ├── cp2k.inp.orig │ │ ├── cp2k.out.cholesky │ │ ├── cp2k.out.conv │ │ ├── cp2k.out.hybrid │ │ ├── cp2k.out.imprecise │ │ ├── cp2k.out.precondstuck │ │ ├── cp2k.out.test │ │ ├── cp2k.out.unconverged │ │ └── std_err.txt │ ├── drift │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ └── POTCAR.gz │ ├── feff_unconverged │ │ ├── ATOMS │ │ ├── HEADER │ │ ├── PARAMETERS │ │ ├── POTENTIALS │ │ ├── feff.inp │ │ └── log1.dat │ ├── fermi_smearing │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasprun.xml │ ├── gaussian │ │ ├── Checkpoint.chk │ │ ├── Gau-mock.rwf │ │ ├── Optimization.chk │ │ ├── bad_file.com │ │ ├── bad_file.out.gz │ │ ├── coord_inputs.com │ │ ├── coord_inputs.out.gz │ │ ├── coords_dict_geom.com │ │ ├── coords_dict_geom.out.gz │ │ ├── coords_string_geom.com │ │ ├── coords_string_geom.out.gz │ │ ├── found_coords.com │ │ ├── found_coords.out.gz │ │ ├── insufficient_memory.com │ │ ├── insufficient_memory.out.gz │ │ ├── linear_bend.com │ │ ├── linear_bend.out.gz │ │ ├── missing_file.com │ │ ├── missing_file.out.gz │ │ ├── missing_mol.com │ │ ├── missing_mol.out.gz │ │ ├── mol_opt.com │ │ ├── mol_opt.out.gz │ │ ├── opt_steps_better_guess.com │ │ ├── opt_steps_better_guess.out.gz │ │ ├── opt_steps_cycles.com │ │ ├── opt_steps_cycles.out.gz │ │ ├── opt_steps_from_structure.com │ │ ├── opt_steps_from_structure.out.gz │ │ ├── opt_steps_int_grid.com │ │ ├── opt_steps_int_grid.out.gz │ │ ├── scf_convergence_algorithm.com │ │ ├── scf_convergence_algorithm.out.gz │ │ ├── scf_convergence_better_guess.com │ │ ├── scf_convergence_better_guess.out.gz │ │ ├── scf_convergence_cycles.com │ │ ├── scf_convergence_cycles.out.gz │ │ ├── solute_solvent_surface.com │ │ ├── solute_solvent_surface.out.gz │ │ ├── syntax.com │ │ ├── syntax.out.gz │ │ ├── walltime.com │ │ ├── walltime.out.gz │ │ ├── zmatrix.com │ │ └── zmatrix.out.gz │ ├── io │ │ ├── OUTCAR.gz │ │ └── vasprun.xml.gz │ ├── kspacing │ │ ├── INCAR │ │ ├── POSCAR │ │ └── POTCAR.gz │ ├── large_cell_real_optlay │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ ├── std_err.txt │ │ ├── vasp.out │ │ └── vasprun.xml │ ├── large_sigma │ │ ├── INCAR │ │ ├── OUTCAR_fail_sigma_check.gz │ │ ├── OUTCAR_pass_sigma_check.gz │ │ └── POSCAR │ ├── lobster │ │ ├── lobsterins │ │ │ ├── lobsterin │ │ │ └── lobsterin2 │ │ ├── lobsterouts │ │ │ ├── crash │ │ │ │ └── lobsterout │ │ │ ├── lobsterout │ │ │ ├── lobsterout.largespilling │ │ │ ├── lobsterout.largespilling_2 │ │ │ ├── lobsterout.nocohp │ │ │ ├── lobsterout.normal │ │ │ └── notfinishedlobsterout │ │ │ │ └── lobsterout │ │ ├── vasp_lobster_output │ │ │ ├── CHARGE.lobster │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── COBICAR.lobster │ │ │ ├── COHPCAR.lobster │ │ │ ├── CONTCAR │ │ │ ├── COOPCAR.lobster │ │ │ ├── DOSCAR │ │ │ ├── DOSCAR.LSO.lobster │ │ │ ├── DOSCAR.lobster │ │ │ ├── EIGENVAL │ │ │ ├── FW.json │ │ │ ├── FW_submit.script │ │ │ ├── GROSSPOP.lobster │ │ │ ├── IBZKPT │ │ │ ├── ICOBILIST.lobster │ │ │ ├── ICOHPLIST.lobster │ │ │ ├── ICOOPLIST.lobster │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── MadelungEnergies.lobster │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── PROCAR │ │ │ ├── REPORT │ │ │ ├── SitePotentials.lobster │ │ │ ├── WAVECAR │ │ │ ├── XDATCAR │ │ │ ├── bandOverlaps.lobster │ │ │ ├── custodian.json │ │ │ ├── lobster.out │ │ │ ├── lobsterin │ │ │ ├── lobsterout │ │ │ ├── projectionData.lobster │ │ │ └── vasprun.xml │ │ └── vasp_lobster_output_v51 │ │ │ ├── BWDF.lobster │ │ │ ├── BWDFCOHP.lobster │ │ │ ├── CHARGE.LCFO.lobster │ │ │ ├── CHARGE.lobster │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── COBICAR.LCFO.lobster │ │ │ ├── COBICAR.lobster │ │ │ ├── COHPCAR.LCFO.lobster │ │ │ ├── COHPCAR.lobster │ │ │ ├── CONTCAR │ │ │ ├── COOPCAR.lobster │ │ │ ├── DOSCAR │ │ │ ├── DOSCAR.LCFO.lobster │ │ │ ├── DOSCAR.LSO.lobster │ │ │ ├── DOSCAR.lobster │ │ │ ├── EIGENVAL │ │ │ ├── FW.json │ │ │ ├── FW_submit.script │ │ │ ├── GROSSPOP.LCFO.lobster │ │ │ ├── GROSSPOP.lobster │ │ │ ├── IBZKPT │ │ │ ├── ICOBILIST.LCFO.lobster │ │ │ ├── ICOBILIST.lobster │ │ │ ├── ICOHPLIST.LCFO.lobster │ │ │ ├── ICOHPLIST.lobster │ │ │ ├── ICOOPLIST.lobster │ │ │ ├── IMOFELIST.lobster │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── LCFO_Fragments.lobster │ │ │ ├── MOFECAR.lobster │ │ │ ├── MadelungEnergies.lobster │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POLARIZATION.lobster │ │ │ ├── POSCAR │ │ │ ├── POSCAR.lobster.vasp │ │ │ ├── POTCAR │ │ │ ├── PROCAR │ │ │ ├── REPORT │ │ │ ├── SitePotentials.lobster │ │ │ ├── WAVECAR │ │ │ ├── XDATCAR │ │ │ ├── custodian.json │ │ │ ├── lobster.out │ │ │ ├── lobsterin │ │ │ ├── lobsterout │ │ │ ├── projectionData.lobster │ │ │ └── vasprun.xml │ ├── lrf_comm │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── std_err.txt │ ├── max_force │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasprun.xml │ ├── nonconv │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ └── POSCAR │ ├── npt_bad_vasp │ │ ├── INCAR │ │ └── OUTCAR │ ├── npt_common │ │ ├── INCAR │ │ ├── OUTCAR │ │ └── POTCAR.gz │ ├── npt_nvt │ │ ├── INCAR │ │ ├── OUTCAR │ │ └── POTCAR.gz │ ├── nwchem │ │ ├── C1N1Cl1_1.nw │ │ ├── C1N1Cl1_1.nwout │ │ ├── Li1_1.nw │ │ └── Li1_1.nwout │ ├── poscar_error │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasp.out │ ├── positive_energy │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── POSCAR │ │ └── POTCAR.gz │ ├── postprocess │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasprun.xml │ ├── postprocess_neb │ │ ├── 00 │ │ │ └── POSCAR │ │ ├── 01 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── PROCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ └── XDATCAR │ │ ├── 02 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── PROCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ └── XDATCAR │ │ ├── 03 │ │ │ ├── CHG │ │ │ ├── CHGCAR │ │ │ ├── CONTCAR │ │ │ ├── DOSCAR │ │ │ ├── EIGENVAL │ │ │ ├── IBZKPT │ │ │ ├── OSZICAR │ │ │ ├── OUTCAR │ │ │ ├── PCDAT │ │ │ ├── POSCAR │ │ │ ├── PROCAR │ │ │ ├── REPORT │ │ │ ├── WAVECAR │ │ │ └── XDATCAR │ │ ├── 04 │ │ │ └── POSCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POTCAR │ │ └── vasprun.xml │ ├── potim │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR │ │ ├── OUTCAR │ │ ├── POSCAR │ │ └── POTCAR.gz │ ├── qchem │ │ ├── exit_134_after_scf_fix.qcinp │ │ ├── exit_134_after_scf_fix.qcout │ │ ├── exit_134_after_scf_fix_tight_thresh.qcinp │ │ ├── exit_code_134.qcinp │ │ ├── exit_code_134.qcout │ │ ├── exit_code_134_tight_thresh.qcinp │ │ ├── freq_seg_too_small.qcinp │ │ ├── freq_seg_too_small.qcout │ │ ├── freq_seg_too_small_31_segments.qcinp │ │ ├── h2o_aimd │ │ │ ├── AIMD │ │ │ │ ├── Cost │ │ │ │ ├── EComponents │ │ │ │ ├── Energy │ │ │ │ ├── NucCarts │ │ │ │ ├── NucForces │ │ │ │ ├── NucVeloc │ │ │ │ ├── TandV │ │ │ │ ├── Torque │ │ │ │ └── View.xyz │ │ │ ├── h2o_aimd.qcinp │ │ │ ├── h2o_aimd.qcout │ │ │ └── h2o_aimd_reset.qcinp │ │ ├── h2o_nan.qcinp │ │ ├── h2o_nan.qcout │ │ ├── h2o_nan_dense_grid.qcinp │ │ ├── hf_gdm.inp │ │ ├── hf_gdm.out │ │ ├── hf_gdm_tried_0.inp │ │ ├── hf_gdm_tried_1.inp │ │ ├── hf_gdm_tried_2.inp │ │ ├── hf_gdm_tried_3.inp │ │ ├── hf_gdm_tried_4.inp │ │ ├── hf_gdm_tried_5.inp │ │ ├── hf_no_error.inp │ │ ├── hf_no_error.out │ │ ├── hf_opt_failed.qcinp │ │ ├── hf_opt_failed.qcout │ │ ├── hf_opt_failed_tried_0.qcinp │ │ ├── hf_opt_failed_tried_1.qcinp │ │ ├── hf_opt_failed_tried_2.qcinp │ │ ├── hf_rca.inp │ │ ├── hf_rca.out │ │ ├── hf_rca_hit_5.inp │ │ ├── hf_rca_hit_5_fon.inp │ │ ├── hf_rca_tried_0.inp │ │ ├── hf_rca_tried_1.inp │ │ ├── hf_rca_tried_2.inp │ │ ├── hf_rca_tried_3.inp │ │ ├── hf_rca_tried_4.inp │ │ ├── hf_rca_tried_5.inp │ │ ├── hf_scf_reset.inp │ │ ├── hf_scf_reset.out │ │ ├── negative_eigen.qcinp │ │ ├── negative_eigen.qcout │ │ ├── negative_eigen_tried_1.qcinp │ │ ├── negative_eigen_tried_2.qcinp │ │ ├── new_test_files │ │ │ ├── 2564_complete │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-9848826.error │ │ │ │ ├── FW_job-9848826.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── error1 │ │ │ │ │ ├── error.1.tar │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.last │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ └── pathtable │ │ │ ├── 2620_complete │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-9897234.error │ │ │ │ ├── FW_job-9897234.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ └── pathtable │ │ │ ├── 5690_frag18 │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-11371774.error │ │ │ │ ├── FW_job-11371774.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_2 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── mol.qclog.opt_2 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_2 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_2 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ └── mol.qout.opt_2 │ │ │ ├── 5952_frag16 │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-11369180.error │ │ │ │ ├── FW_job-11369180.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_2 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── mol.qclog.opt_2 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_2 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_2 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ └── mol.qout.opt_2 │ │ │ ├── 6004_frag12 │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-16344054.error │ │ │ │ ├── FW_job-16344054.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_2 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── mol.qclog.opt_2 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_2 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_2 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ └── mol.qout.opt_2 │ │ │ ├── FF_complex │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_0_ref │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_1_unlinked │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ └── mol.qout.opt_2 │ │ │ ├── FF_switching │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-11365379.error │ │ │ │ ├── FW_job-11365379.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_2 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── mol.qclog.opt_2 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_2 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_2 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ └── mol.qout.opt_2 │ │ │ ├── FF_working │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── pathtable │ │ │ │ ├── qc.sub │ │ │ │ ├── slurm-11655508.out │ │ │ │ ├── test.qin │ │ │ │ ├── test.qin.freq_0 │ │ │ │ ├── test.qin.freq_1 │ │ │ │ ├── test.qin.opt_0 │ │ │ │ ├── test.qin.opt_1 │ │ │ │ ├── test.qout.freq_0 │ │ │ │ ├── test.qout.freq_1 │ │ │ │ ├── test.qout.opt_0 │ │ │ │ └── test.qout.opt_1 │ │ │ ├── OOS_read_hess.qin │ │ │ ├── OOS_read_hess.qout │ │ │ ├── OOS_read_hess_next.qin │ │ │ ├── bad_input.qin │ │ │ ├── bad_input.qout │ │ │ ├── basis_not_supported.qin │ │ │ ├── basis_not_supported.qout │ │ │ ├── crowd_gradient.qin.0 │ │ │ ├── crowd_gradient.qin.1 │ │ │ ├── crowd_gradient.qin.2 │ │ │ ├── crowd_gradient.qin.3 │ │ │ ├── crowd_gradient.qout.0 │ │ │ ├── crowd_gradient.qout.1 │ │ │ ├── crowd_gradient.qout.2 │ │ │ ├── custom_gdm_diis │ │ │ │ ├── mol.qin.0 │ │ │ │ ├── mol.qin.1 │ │ │ │ ├── mol.qin.2 │ │ │ │ ├── mol.qout.0 │ │ │ │ └── mol.qout.1 │ │ │ ├── custom_gdm_gdmqls │ │ │ │ ├── mol.qin │ │ │ │ ├── mol.qin.fixed │ │ │ │ └── mol.qout │ │ │ ├── custom_smd │ │ │ │ ├── mol.qin.0 │ │ │ │ ├── mol.qin.1 │ │ │ │ ├── mol.qout.0 │ │ │ │ └── mol.qout.1 │ │ │ ├── diis_guess_always │ │ │ │ ├── mol.qin.0 │ │ │ │ ├── mol.qin.1 │ │ │ │ └── mol.qout.0 │ │ │ ├── disconnected_but_converged │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── fragment_75-10484273.error │ │ │ │ ├── fragment_75-10484273.out │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ └── pathtable │ │ │ ├── fftsopt_freqfirst │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── GRAD.freq_0 │ │ │ │ ├── GRAD.ts_0 │ │ │ │ ├── HESS.freq_0 │ │ │ │ ├── HESS.freq_pre │ │ │ │ ├── HESS.ts_0 │ │ │ │ ├── custodian.json │ │ │ │ ├── freq_0.out │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_pre │ │ │ │ ├── mol.qclog.ts_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_pre │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qin.ts_0 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_pre │ │ │ │ ├── mol.qout.ts_0 │ │ │ │ ├── ts_production-28484819.error │ │ │ │ └── ts_production-28484819.out │ │ │ ├── fftsopt_multiple_cycles │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── GRAD.freq_0 │ │ │ │ ├── GRAD.freq_1 │ │ │ │ ├── GRAD.freq_pre │ │ │ │ ├── GRAD.ts_0 │ │ │ │ ├── GRAD.ts_1 │ │ │ │ ├── HESS.freq_0 │ │ │ │ ├── HESS.freq_1 │ │ │ │ ├── HESS.ts_0 │ │ │ │ ├── HESS.ts_1 │ │ │ │ ├── custodian.json │ │ │ │ ├── freq_0.out │ │ │ │ ├── freq_1.out │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_pre │ │ │ │ ├── mol.qclog.ts_0 │ │ │ │ ├── mol.qclog.ts_1 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_pre │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qin.ts_0 │ │ │ │ ├── mol.qin.ts_1 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_pre │ │ │ │ ├── mol.qout.ts_0 │ │ │ │ ├── mol.qout.ts_1 │ │ │ │ ├── solvent_data │ │ │ │ ├── ts_production-26950420.error │ │ │ │ └── ts_production-26950420.out │ │ │ ├── fftsopt_no_freqfirst │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.ts_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qin.ts_0 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.ts_0 │ │ │ │ ├── qchem_fsm_li_system-24839458.error │ │ │ │ └── qchem_fsm_li_system-24839458.out │ │ │ ├── fileman_cpscf.qin │ │ │ ├── fileman_cpscf.qout │ │ │ ├── gdm_add_cycles │ │ │ │ ├── mol.qin │ │ │ │ ├── mol.qin.1 │ │ │ │ └── mol.qout │ │ │ ├── gdm_neg_precon_error.qin │ │ │ ├── gdm_neg_precon_error.qout │ │ │ ├── job_handler_interaction │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── co2_may-49698492.error │ │ │ │ ├── co2_may-49698492.out │ │ │ │ ├── custodian.json │ │ │ │ ├── error.1.tar │ │ │ │ ├── error.1 │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── error.2.tar │ │ │ │ ├── error.2 │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── error.3.tar │ │ │ │ ├── error.3 │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── error.4.tar │ │ │ │ ├── error.4 │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── error.5.tar │ │ │ │ ├── error.5 │ │ │ │ │ ├── mol.qin │ │ │ │ │ └── mol.qout │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.last │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ └── mol.qout.opt_0 │ │ │ ├── lebdevpts.qin │ │ │ ├── lebdevpts.qout │ │ │ ├── molecule_read_error │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-9776602.error │ │ │ │ ├── FW_job-9776602.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── error.1.tar │ │ │ │ ├── mol.qclog │ │ │ │ ├── mol.qin │ │ │ │ ├── mol.qout │ │ │ │ └── pathtable │ │ │ ├── mpi_error │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job-9784997.error │ │ │ │ ├── FW_job-9784997.out │ │ │ │ ├── FW_submit.script │ │ │ │ ├── custodian.json │ │ │ │ ├── error.1.tar │ │ │ │ ├── mol.qclog │ │ │ │ ├── mol.qin │ │ │ │ ├── mol.qout │ │ │ │ └── pathtable │ │ │ ├── nbo7.qin │ │ │ ├── no_nbo.qin │ │ │ ├── qunino_vinyl.qin.0 │ │ │ ├── qunino_vinyl.qin.1 │ │ │ ├── qunino_vinyl.qout.0 │ │ │ ├── qunino_vinyl.qout.1 │ │ │ ├── scf_into_opt │ │ │ │ ├── mol.qin.0 │ │ │ │ ├── mol.qin.1 │ │ │ │ ├── mol.qout.0 │ │ │ │ └── mol.qout.1 │ │ │ ├── single_freq_frag │ │ │ │ ├── FW.json │ │ │ │ ├── FW_submit.script │ │ │ │ ├── GRAD.freq_0 │ │ │ │ ├── GRAD.opt_0 │ │ │ │ ├── HESS.freq_0 │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── sam_correction_FFopt-12029505.error │ │ │ │ └── sam_correction_FFopt-12029505.out │ │ │ ├── small_neg_freq │ │ │ │ ├── FW.json │ │ │ │ ├── FW_job.error │ │ │ │ ├── FW_job.out │ │ │ │ ├── custodian.json │ │ │ │ ├── mol.qclog │ │ │ │ ├── mol.qclog.freq_0 │ │ │ │ ├── mol.qclog.freq_1 │ │ │ │ ├── mol.qclog.freq_2 │ │ │ │ ├── mol.qclog.freq_3 │ │ │ │ ├── mol.qclog.opt_0 │ │ │ │ ├── mol.qclog.opt_1 │ │ │ │ ├── mol.qclog.opt_2 │ │ │ │ ├── mol.qclog.opt_3 │ │ │ │ ├── mol.qclog.opt_4 │ │ │ │ ├── mol.qin │ │ │ │ ├── mol.qin.freq_0 │ │ │ │ ├── mol.qin.freq_1 │ │ │ │ ├── mol.qin.freq_2 │ │ │ │ ├── mol.qin.freq_3 │ │ │ │ ├── mol.qin.opt_0 │ │ │ │ ├── mol.qin.opt_1 │ │ │ │ ├── mol.qin.opt_2 │ │ │ │ ├── mol.qin.opt_3 │ │ │ │ ├── mol.qin.opt_4 │ │ │ │ ├── mol.qin.orig │ │ │ │ ├── mol.qin_35266.0 │ │ │ │ ├── mol.qout.freq_0 │ │ │ │ ├── mol.qout.freq_1 │ │ │ │ ├── mol.qout.freq_2 │ │ │ │ ├── mol.qout.freq_3 │ │ │ │ ├── mol.qout.opt_0 │ │ │ │ ├── mol.qout.opt_1 │ │ │ │ ├── mol.qout.opt_2 │ │ │ │ ├── mol.qout.opt_3 │ │ │ │ ├── mol.qout.opt_4 │ │ │ │ ├── mol.qout_last │ │ │ │ └── solvent_data │ │ │ ├── unable_lamda_weird.qin │ │ │ ├── unable_lamda_weird.qout │ │ │ ├── unable_to_determine_lamda.qin.0 │ │ │ ├── unable_to_determine_lamda.qin.1 │ │ │ ├── unable_to_determine_lamda.qin.2 │ │ │ ├── unable_to_determine_lamda.qout.0 │ │ │ ├── unable_to_determine_lamda.qout.1 │ │ │ └── unable_to_determine_lamda.qout.2 │ │ ├── no_reading.qcinp │ │ ├── no_reading.qcout │ │ ├── no_reading_nosymm.qcinp │ │ ├── not_enough_total_memory.qcinp │ │ ├── not_enough_total_memory.qcout │ │ ├── not_enough_total_memory_48_segments.qcinp │ │ ├── not_enough_total_memory_60_segments.qcinp │ │ ├── pcm_solvent_deprecated.qcinp │ │ ├── pcm_solvent_deprecated.qcout │ │ ├── pcm_solvent_deprecated_use_qc42_format.qcinp │ │ ├── qunino_vinyl.qcinp │ │ ├── qunino_vinyl.qcout │ │ ├── qunino_vinyl_nosymm.qcinp │ │ ├── thiane_nan.inp │ │ ├── thiane_nan.out │ │ ├── thiane_nan_dense_grid.inp │ │ ├── ts_cf3_leave.qcinp │ │ ├── ts_cf3_leave.qcout │ │ ├── ts_cf3_leave_reset_first_step_mol.qcinp │ │ ├── unable_to_determine_lambda_in_geom_opt.qcinp │ │ ├── unable_to_determine_lambda_in_geom_opt.qcout │ │ └── unable_to_determine_lambda_in_geom_opt_reset.qcinp │ ├── scan_metal │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasprun.xml │ ├── setup_neb │ │ ├── 00 │ │ │ └── POSCAR │ │ ├── 01 │ │ │ └── POSCAR │ │ ├── 02 │ │ │ └── POSCAR │ │ ├── 03 │ │ │ └── POSCAR │ │ ├── 04 │ │ │ └── POSCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POTCAR │ ├── static_smearing │ │ ├── INCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasprun.xml │ ├── std_err.txt.kpoints_trans │ ├── std_err.txt.oom │ ├── too_few_bands │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OUTCAR │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasp.too_few_bands │ ├── unconverged │ │ ├── CONTCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ ├── vasprun.xml.electronic │ │ ├── vasprun.xml.electronic2 │ │ ├── vasprun.xml.electronic_algotet │ │ ├── vasprun.xml.electronic_amin │ │ ├── vasprun.xml.electronic_hybrid_all │ │ ├── vasprun.xml.electronic_hybrid_fast │ │ ├── vasprun.xml.electronic_metagga_fast │ │ ├── vasprun.xml.electronic_normal │ │ ├── vasprun.xml.electronic_veryfast │ │ ├── vasprun.xml.ionic │ │ ├── vasprun.xml.scan │ │ └── vasprun.xml.unconverged_unfixable │ ├── update_incar │ │ ├── INCAR │ │ └── vasprun.xml │ ├── vasp.algo_tet │ ├── vasp.algo_tet_only │ ├── vasp.amin │ ├── vasp.auto_nbands.gz │ ├── vasp.brions │ ├── vasp.brmix │ ├── vasp.dentet │ ├── vasp.dfpt_ncore │ ├── vasp.edddav │ ├── vasp.edddav2 │ ├── vasp.eddiag │ ├── vasp.eddrmm │ ├── vasp.fd_ncore │ ├── vasp.gradient_not_orthogonal │ ├── vasp.harris │ ├── vasp.hnform │ ├── vasp.ibzkpt │ ├── vasp.ksymm │ ├── vasp.nbands_not_sufficient │ ├── vasp.nicht_konvergent │ ├── vasp.pdsyevx │ ├── vasp.point_group │ ├── vasp.posmap │ ├── vasp.pricelv │ ├── vasp.pssyevx │ ├── vasp.read_error │ ├── vasp.real_optlay │ ├── vasp.rhosyg │ ├── vasp.set_core_wf │ ├── vasp.sgrcon │ ├── vasp.subspace │ ├── vasp.symprec_noise │ ├── vasp.too_few_bands_round_error │ ├── vasp.zbrent │ ├── vasp.ztrtri │ ├── vasp6.bravais │ ├── vasp6.bzint │ ├── vasp6.coef │ ├── vasp6.coef2 │ ├── vasp6.inv_rot_mat │ ├── vasp6.point_group │ ├── vasp6.posmap │ ├── vasp6.rhosyg │ ├── vasp6.sgrcon │ ├── vasprun.xml │ ├── vasprun.xml.indirect │ ├── vasprun.xml.indirect.gz │ ├── zpotrf │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR.empty │ │ ├── OSZICAR.one_step │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasp.out │ └── zpotrf_small │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── OSZICAR.empty │ │ ├── OSZICAR.one_step │ │ ├── POSCAR │ │ ├── POTCAR.gz │ │ └── vasp.out ├── gaussian │ ├── __init__.py │ ├── test_handlers.py │ └── test_jobs.py ├── jdftx │ ├── conftest.py │ └── test_jobs.py ├── lobster │ ├── __init__.py │ ├── test_handlers.py │ └── test_jobs.py ├── nwchem │ ├── __init__.py │ └── test_handlers.py ├── qchem │ ├── __init__.py │ ├── test_handlers.py │ ├── test_job_handler_interaction.py │ └── test_jobs.py ├── test_custodian.py ├── test_utils.py └── vasp │ ├── __init__.py │ ├── test_handlers.py │ ├── test_io.py │ ├── test_jobs.py │ ├── test_utils.py │ └── test_validators.py └── uv.lock /.editorconfig: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/custodian/HEAD/.editorconfig -------------------------------------------------------------------------------- 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