├── .coveragerc ├── .git-blame-ignore-revs ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md ├── dependabot.yml ├── release.yml ├── scripts │ └── average_test_durations.py └── workflows │ ├── codeql-analysis.yml │ ├── docs.yml │ ├── python-package.yml │ └── python-publish.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGELOG.md ├── CITATION.cff ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── LICENSE ├── LobsterPyLogo.png ├── MANIFEST.in ├── README.md ├── codecov.yml ├── docs ├── _static │ ├── .gitkeep │ ├── custom.css │ └── logo.png ├── _templates │ └── autosummary │ │ ├── base.rst │ │ ├── class.rst │ │ ├── function.rst │ │ └── module.rst ├── about │ ├── changelog.md │ └── license.md ├── conf.py ├── dev │ ├── contributing.md │ └── dev_installation.md ├── fundamentals │ ├── fundamentals_assets │ │ ├── LobsterEnv_schema.png │ │ ├── bonding_percentage.png │ │ └── orbital_wise_illustration.png │ └── index.ipynb ├── index.md ├── installation │ └── index.md ├── reference │ ├── .gitignore │ ├── cli.rst │ ├── cli_subcommands │ │ ├── createinputs.rst │ │ ├── description.rst │ │ ├── descriptionquality.rst │ │ ├── plot.rst │ │ ├── plotauto.rst │ │ ├── plotautoia.rst │ │ ├── plotbwdf.rst │ │ ├── plotdos.rst │ │ └── ploticohpdistance.rst │ └── index.rst └── tutorial │ ├── atomateauto.rst │ ├── commandlineinterface.rst │ ├── computingtimes.rst │ ├── index.rst │ ├── tutorial.ipynb │ └── tutorial_assets │ ├── COBI_330.png │ ├── COHP.png │ ├── COHP_330.png │ ├── COOP_330.png │ ├── CdF2.html │ ├── CdF2_orb.html │ ├── DOS_example.png │ ├── ICOHP.png │ ├── ICOHPs_distance_example.png │ ├── Lobsterpy_tutorial_38_0.png │ └── example_bwdf.png ├── examples ├── Create_inputs_example │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ └── README.md ├── NaCl │ ├── CHARGE.lobster │ ├── COBICAR.lobster │ ├── COHPCAR.lobster │ ├── CONTCAR │ ├── COOPCAR.lobster │ └── ICOHPLIST.lobster ├── NaCl_comp_range │ ├── CHARGE.lobster.gz │ ├── COHPCAR.lobster.gz │ ├── CONTCAR.gz │ ├── ICOBILIST.lobster.gz │ ├── ICOHPLIST.lobster.gz │ ├── ICOOPLIST.lobster.gz │ └── MadelungEnergies.lobster.gz ├── example_script_NaCl.py ├── example_script_NaCl_Structure_graph.py ├── example_script_NaCl_all.py └── example_script_NaCl_orbitalwise.py ├── paper ├── paper.bib └── paper.md ├── pyproject.toml ├── src └── lobsterpy │ ├── __init__.py │ ├── cli.py │ ├── cohp │ ├── __init__.py │ ├── analyze.py │ └── describe.py │ ├── featurize │ ├── __init__.py │ ├── batch.py │ ├── core.py │ └── utils.py │ ├── plotting │ ├── __init__.py │ ├── layout_dicts.py │ └── lobsterpy_base.mplstyle │ └── structuregraph │ ├── __init__.py │ └── graph.py └── tests ├── __init__.py ├── cli ├── __init__.py └── test_cli.py ├── cohp ├── __init__.py ├── test_analyze.py └── test_describe.py ├── conftest.py ├── featurize ├── __init__.py ├── test_batch.py ├── test_core.py └── test_utils.py ├── plotting ├── __init__.py └── test_plotting.py ├── structuregraph ├── __init__.py └── test_graph.py └── test_data ├── .pytest-split-durations ├── AlN_v51 ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── ICOHPLIST.lobster.gz ├── MadelungEnergies.lobster.gz └── POSCAR.lobster.vasp.gz ├── BaTaO2N1 ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz └── ICOHPLIST.lobster.gz ├── BaTe_low_quality ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── DOSCAR.lobster.gz ├── ICOHPLIST.lobster.gz ├── POSCAR.lobster.vasp.gz ├── lobsterin.gz ├── lobsterout.gz └── vasprun.xml.gz ├── BaTiO3 ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── ICOHPLIST.lobster.gz └── lobsterpy.json ├── BeTe ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── DOSCAR.lobster.gz ├── ICOHPLIST.lobster.gz ├── lobsterin.gz └── lobsterout.gz ├── C ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── ICOHPLIST.lobster.gz ├── lobsterin.gz └── lobsterout.gz ├── CdF ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz └── ICOHPLIST.lobster.gz ├── CdF_comp_range ├── CHARGE.lobster.gz ├── COBICAR.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── COOPCAR.lobster.gz ├── ICOBILIST.lobster.gz ├── ICOHPLIST.lobster.gz ├── ICOOPLIST.lobster.gz └── MadelungEnergies.lobster.gz ├── CsH ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── ICOHPLIST.lobster.gz ├── bandOverlaps.lobster.gz ├── lobsterin.gz └── lobsterout.gz ├── Featurizer_test_data ├── JSONS │ ├── mp-1000.json.gz │ ├── mp-2176.json.gz │ └── mp-463.json.gz ├── Lobster_calcs │ ├── mp-1000 │ │ ├── CHARGE.lobster.gz │ │ ├── COBICAR.lobster.gz │ │ ├── COHPCAR.lobster.gz │ │ ├── CONTCAR.gz │ │ ├── COOPCAR.lobster.gz │ │ ├── DOSCAR.LSO.lobster.gz │ │ ├── DOSCAR.lobster.gz │ │ ├── ICOBILIST.lobster.gz │ │ ├── ICOHPLIST.lobster.gz │ │ ├── ICOOPLIST.lobster.gz │ │ └── MadelungEnergies.lobster.gz │ ├── mp-2176 │ │ ├── CHARGE.lobster.gz │ │ ├── COBICAR.lobster.gz │ │ ├── COHPCAR.lobster.gz │ │ ├── COOPCAR.lobster.gz │ │ ├── DOSCAR.LSO.lobster.gz │ │ ├── DOSCAR.lobster.gz │ │ ├── ICOBILIST.lobster.gz │ │ ├── ICOHPLIST.lobster.gz │ │ ├── ICOOPLIST.lobster.gz │ │ ├── MadelungEnergies.lobster.gz │ │ └── POSCAR.lobster.gz │ └── mp-463 │ │ ├── CHARGE.lobster.gz │ │ ├── COBICAR.lobster.gz │ │ ├── COHPCAR.lobster.gz │ │ ├── CONTCAR.gz │ │ ├── COOPCAR.lobster.gz │ │ ├── DOSCAR.LSO.lobster.gz │ │ ├── DOSCAR.lobster.gz │ │ ├── ICOBILIST.lobster.gz │ │ ├── ICOHPLIST.lobster.gz │ │ ├── ICOOPLIST.lobster.gz │ │ └── MadelungEnergies.lobster.gz ├── Lobster_calcs_exceptions │ ├── 1 │ │ └── mp-2176 │ │ │ ├── CHARGE.lobster.gz │ │ │ ├── COHPCAR.lobster.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── COOPCAR.lobster.gz │ │ │ ├── ICOHPLIST.lobster.gz │ │ │ ├── ICOOPLIST.lobster.gz │ │ │ └── MadelungEnergies.lobster.gz │ ├── 2 │ │ └── mp-1000 │ │ │ ├── CHARGE.lobster.gz │ │ │ ├── COBICAR.lobster.gz │ │ │ ├── COHPCAR.lobster.gz │ │ │ ├── CONTCAR.gz │ │ │ ├── ICOBILIST.lobster.gz │ │ │ ├── ICOHPLIST.lobster.gz │ │ │ └── MadelungEnergies.lobster.gz │ └── 3 │ │ └── mp-463 │ │ ├── COBICAR.lobster.gz │ │ ├── COHPCAR.lobster.gz │ │ ├── CONTCAR.gz │ │ ├── COOPCAR.lobster.gz │ │ ├── ICOBILIST.lobster.gz │ │ ├── ICOHPLIST.lobster.gz │ │ ├── ICOOPLIST.lobster.gz │ │ └── MadelungEnergies.lobster.gz ├── New_JSONS │ ├── mp-66.json.gz │ └── mp-7000.json.gz └── No_bonds_cases │ ├── mp-111 │ ├── CHARGE.lobster.gz │ ├── COHPCAR.lobster.gz │ ├── CONTCAR.gz │ ├── ICOHPLIST.lobster.gz │ └── MadelungEnergies.lobster.gz │ └── mp-23155 │ ├── CHARGE.lobster.gz │ ├── COHPCAR.lobster.gz │ ├── CONTCAR.gz │ ├── ICOHPLIST.lobster.gz │ └── MadelungEnergies.lobster.gz ├── JSONS ├── mp-1249.json.gz ├── mp-14652.json.gz └── mp-1958.json.gz ├── K3Sb ├── CHARGE.lobster.gz ├── COBICAR.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── COOPCAR.lobster.gz ├── DOSCAR.LSO.lobster.gz ├── ICOBILIST.lobster.gz ├── ICOHPLIST.lobster.gz ├── ICOOPLIST.lobster.gz ├── bandOverlaps.lobster.gz ├── lobsterin.gz ├── lobsterout.gz └── vasprun.xml.gz ├── NaCl ├── CHARGE.lobster.gz ├── COBICAR.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── COOPCAR.lobster.gz ├── ICOHPLIST.lobster.gz ├── MadelungEnergies.lobster.gz ├── POTCAR.gz ├── lobsterin.gz ├── lobsterout.gz └── lobsterpy.json ├── NaCl_comp_range ├── CHARGE.lobster.gz ├── COBICAR.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── COOPCAR.lobster.gz ├── DOSCAR.LSO.lobster.gz ├── DOSCAR.lobster.gz ├── ICOBILIST.lobster.gz ├── ICOHPLIST.lobster.gz ├── ICOOPLIST.lobster.gz ├── MadelungEnergies.lobster.gz ├── lobsterin.gz ├── lobsterout.gz └── vasprun.xml.gz ├── NaCl_distorted ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz └── ICOHPLIST.lobster.gz ├── NaCl_spin ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz └── ICOHPLIST.lobster.gz ├── NaSbF6 ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz └── ICOHPLIST.lobster.gz ├── NaSi ├── CHARGE.lobster.gz ├── COHPCAR.lobster.gz ├── CONTCAR.gz ├── ICOHPLIST.lobster.gz └── MadelungEnergies.lobster.gz ├── Test_Input_Generation_Empty ├── CONTCAR ├── INCAR ├── KPOINTS ├── POTCAR └── gz │ ├── 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