├── .bumpversion.cfg ├── .github └── workflows │ └── tests.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── cdftpy ├── __init__.py ├── cdft1d │ ├── __init__.py │ ├── _version.py │ ├── cli.py │ ├── coulomb.py │ ├── diis.py │ ├── exceptions.py │ ├── globals.py │ ├── io_utils.py │ ├── loggers.py │ ├── potential.py │ ├── rad_fft.py │ ├── rdf.py │ ├── rism.py │ ├── rsdft.py │ ├── simulation.py │ ├── solvent.py │ ├── units.py │ ├── viz.py │ └── workflow.py ├── data │ ├── hcl.smdl │ ├── hcl_neutral.smdl │ ├── ion_data.json │ ├── ion_md_data.json │ ├── n2.smdl │ ├── s2.smdl │ └── spce.smdl └── examples │ └── cdft1d │ ├── cl.dat │ ├── f.dat │ ├── k.dat │ └── na.dat ├── pyproject.toml ├── readme.txt ├── requirements-dev.txt ├── requirements.txt ├── setup.py ├── tests ├── __init__.py ├── test_coulomb.py ├── test_lj.py ├── test_rad_fft.py ├── test_rism.py ├── test_rsdft.py └── test_workflow.py └── tox.ini /.bumpversion.cfg: 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