├── .github └── workflows │ ├── build_conda.yml │ ├── build_pypi.yml │ └── docs.yml ├── .gitignore ├── COMPILATION.md ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── data ├── ch4_npfft.dat ├── ch4_pyfftw.dat ├── ch4_scfft.dat └── plot_ch4.py ├── doc.Dockerfile ├── docs ├── Makefile ├── _static │ ├── css │ │ └── custom.css │ └── img │ │ ├── favicon-16x16.png │ │ ├── favicon-32x32.png │ │ ├── favicon.ico │ │ ├── orbs_ch4.png │ │ ├── orbs_ch4_isosurfaces.png │ │ ├── orbs_co_isosurfaces.png │ │ ├── pypwdft_128px.png │ │ ├── pypwdft_256px.png │ │ └── pypwdft_512px.png ├── _templates │ └── breadcrumbs.html ├── api.rst ├── background.rst ├── community_guidelines.rst ├── conf.py ├── index.rst ├── installation.rst └── usage.rst ├── environment.yml ├── examples ├── .gitignore ├── example_ch4.py ├── example_ch4_isosurface.py ├── example_ch4_orthonormalization.py ├── example_ch4_transform.py ├── example_co.py ├── example_co_isosurface.py └── example_he.py ├── img ├── icon.png ├── orbs_ch4.png ├── orbs_co.png └── scaling_ch4.png ├── meta.yaml ├── pyproject.toml ├── pypwdft ├── __init__.py ├── _version.py ├── molecules │ ├── .gitignore │ ├── benzene.xyz │ ├── bf3.xyz │ ├── bh3.xyz │ ├── ch4.xyz │ ├── co.xyz │ ├── co2.xyz │ ├── ethylene.xyz │ ├── h2.xyz │ ├── h2o.xyz │ ├── he.xyz │ ├── lih.xyz │ └── nh3.xyz ├── psystem.py ├── pypwdft.py └── system_builder.py ├── requirements.txt ├── setup.py ├── tests ├── test_ewald.py ├── test_fft.py ├── test_psystem.py ├── test_pwdft.py ├── test_rec_terms.py └── test_systembuilder.py └── versiontest.py /.github/workflows/build_conda.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ifilot/pypwdft/HEAD/.github/workflows/build_conda.yml -------------------------------------------------------------------------------- /.github/workflows/build_pypi.yml: -------------------------------------------------------------------------------- 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