├── .editorconfig ├── .github ├── dependabot.yaml └── workflows │ └── pytest.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .yamllint ├── HEADER ├── LICENSE.txt ├── MANIFEST.in ├── README.rst ├── examples ├── adf │ ├── .gitignore │ ├── adf-water.in │ └── runall.sh ├── gpaw │ ├── .gitignore │ ├── quartz.cif │ └── runall.sh ├── horton3 │ ├── .gitignore │ ├── h2o_sto3g.fchk │ └── runall.sh └── psi4 │ ├── .gitignore │ ├── postprocess.py │ ├── runall.sh │ ├── runpsi4.py │ └── water.xyz ├── pyproject.toml ├── src └── denspart │ ├── __init__.py │ ├── __main__.py │ ├── adapters │ ├── __init__.py │ ├── adf.py │ ├── gpaw.py │ ├── horton3.py │ ├── psi4.py │ └── test │ │ ├── H.LDA.gz │ │ ├── Mg.LDA.gz │ │ ├── O.LDA.gz │ │ ├── README │ │ ├── __init__.py │ │ ├── test_gpaw.py │ │ └── test_horton3.py │ ├── cache.py │ ├── mbis.py │ ├── properties.py │ ├── utils │ ├── __init__.py │ └── write_extxyz.py │ └── vh.py └── tests ├── density-water.npz ├── test_main.py ├── test_main └── test_cli.npz ├── 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