├── .github └── workflows │ ├── test.yml │ └── wheels.yml ├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── docs ├── .gitignore ├── README.md ├── assets │ ├── archiving.py │ ├── clustering.xcf │ ├── conventional_cell_comparison.py │ ├── sbc.svg │ └── stacked.py ├── babel.config.js ├── docs │ ├── about.md │ ├── get-started │ │ ├── _category_.json │ │ ├── installation.md │ │ └── quick-start.md │ ├── learn │ │ ├── _category_.json │ │ ├── dimensionality.mdx │ │ ├── symmetry-analysis.mdx │ │ └── symmetry-based-clustering.mdx │ └── reference │ │ ├── _category_.json │ │ ├── cluster.md │ │ ├── geometry.md │ │ ├── sbc.md │ │ └── symmetryanalyzer.md ├── docusaurus.config.js ├── package-lock.json ├── package.json ├── pydoc-markdown.yml ├── sidebars.js ├── src │ ├── components │ │ ├── Figure.js │ │ └── HomepageFeatures │ │ │ ├── index.js │ │ │ └── styles.module.css │ ├── css │ │ └── custom.css │ └── pages │ │ ├── index.js │ │ └── index.module.css ├── static │ ├── .nojekyll │ ├── img │ │ ├── all_cropped.png │ │ ├── conventional.svg │ │ ├── cu_cropped.png │ │ ├── docusaurus-social-card.jpg │ │ ├── docusaurus.png │ │ ├── favicon.ico │ │ ├── graphene_cropped.png │ │ ├── logo.png │ │ ├── logo.svg │ │ ├── mos2_cropped.png │ │ ├── sbc.png │ │ ├── tsa.jpg │ │ ├── undraw_docusaurus_mountain.svg │ │ ├── undraw_docusaurus_react.svg │ │ └── undraw_docusaurus_tree.svg │ └── snippets │ │ ├── clathrate.xyz │ │ ├── conventional_cell.py │ │ ├── dimensionality.py │ │ ├── material_id.py │ │ ├── readme.py │ │ ├── sbc.py │ │ ├── system.xyz │ │ └── wyckoff_sets.py └── yarn.lock ├── examples ├── classification1.py ├── classification2.py ├── data │ ├── C26H24N4O2.xyz │ ├── C32Mo32+CO2.xyz │ ├── C49+N.xyz │ ├── H2O.xyz │ ├── Mg61O62+CH4Ni.xyz │ ├── Ru.xyz │ └── system.xyz ├── summary.py ├── surface.py └── symmetry.py ├── matid ├── __init__.py ├── classification │ ├── __init__.py │ ├── classifications.py │ └── classifier.py ├── clustering │ ├── __init__.py │ ├── cluster.py │ └── sbc.py ├── core │ ├── __init__.py │ ├── distances.py │ ├── lattice.py │ ├── linkedunits.py │ ├── periodicfinder.py │ └── system.py ├── data │ ├── __init__.py │ ├── alphabet_data.py │ ├── constants.py │ ├── element_data.py │ └── symmetry_data.py ├── ext │ ├── celllist.cpp │ ├── celllist.h │ ├── ext.cpp │ ├── geometry.cpp │ └── geometry.h ├── geometry │ ├── __init__.py │ └── geometry.py ├── symmetry │ ├── __init__.py │ ├── symmetryanalyzer.py │ └── wyckoffset.py └── utils │ ├── __init__.py │ ├── exceptions.py │ ├── segfault_protect.py │ ├── surfacegenerator.py │ └── symmetry_info_generation │ ├── generate_symmetry_info.py │ ├── query_continuous_translations.py │ ├── query_conventional_transform_info.py │ ├── query_normalizers.py │ ├── query_space_group_info.py │ └── query_wyckoff_sets.py ├── pyproject.toml ├── reports └── coverage │ └── coverage-badge.svg ├── requirements.txt ├── scripts ├── doc_deploy.sh ├── doc_reference.sh ├── format.sh ├── lint.sh ├── release.sh ├── setup.sh └── test.sh ├── setup.py └── tests ├── classificationtests.py ├── clustering └── test_sbc.py ├── conftest.py ├── data ├── R6JuJXj20goPQ0vv6aAVYpNyuwGgN+P_PaYo5EiiPChgUe9B6JnTX6BcOwt.xyz ├── RDtJ5cTyLBPt4PA182VbCzoCxf5Js+P8Wnwz4dfyea6UAD0WEBadXv83wyf.xyz ├── RDtJ5cTyLBPt4PA182VbCzoCxf5Js+PEzXqLISX8Pam-HlJMxeLc86lcKgf.xyz ├── RDtJ5cTyLBPt4PA182VbCzoCxf5Js+PFw_-OtcPJ5og8XMItaAAFYhQUaY6.xyz ├── RJv-r5Vwf6ypWElBSq_hTCOaxEU89+PDLFIM7Xvy9JaEqwS72kDtDr_Szhp.xyz ├── RJv-r5Vwf6ypWElBSq_hTCOaxEU89+PKPif9Fqbl30oVX-710UwCHGMd83y.xyz ├── RJv-r5Vwf6ypWElBSq_hTCOaxEU89+PgZTqAjcn_4hHS3fozZkAI0Jxtdas.xyz ├── ROHGEranIWm-gnS6jhQaLZRORWDKx+Pbco91p05ftuJQ38__Y0_TDg9tNIy.xyz ├── ROHGEranIWm-gnS6jhQaLZRORWDKx+Pbsl6Hlb_C1aXadFiJ58UCUek5a8x.xyz ├── ROJiORHNwL4q0WTvNUy0mW5s2Buuq+PSX9X4dQR2r1cjQ9kBtuC-wI6MO8B.xyz ├── Rhn-EWQQN8Z-lbmZwoWPyrGiM9Isx+PbYDgCBSwbq3nxONqWaq03HYUn8_V.xyz ├── RloVGNkMhI83gtwzF5DmftT6fM31d+P9ZCykgTQkZ7aIFmr-vje9gq8p6fc.xyz ├── RloVGNkMhI83gtwzF5DmftT6fM31d+PKxGoPkNrvdpZrlLS-V14MszJ-57L.xyz ├── RmlNIfj-YIQ14UBYjtAHtXcAEXZif+PIkKcrxeOf997qnQ_hWRXLdMsmpAf.xyz ├── RmlNIfj-YIQ14UBYjtAHtXcAEXZif+PYu3zrqdlNhhs9tII2lnvJ3Gj7tai.xyz ├── RmlNIfj-YIQ14UBYjtAHtXcAEXZif+Pkl2CiGU9KP0uluTY8M3PeGEb4OS_.xyz ├── RmlNIfj-YIQ14UBYjtAHtXcAEXZif+PmZsb-Uf3AIGQyTBZDg4ZgxXaq5UB.xyz ├── Rq0LUBXa6rZ-mddbQUZJXOIVAIg-J+Pm73-Kx5CWtuIHzLTr5R-Nir2el0i.xyz ├── RscdVKibS4pD0O_Yo1CSwkznfiL1c+PCvflj-qTkfRcUaCISfn8fm-2oaVW.xyz ├── RzQh5XijWuXsNZiRSxeOlPFUY_9Gl+PY5NRLMRYyQXsYmBN9hMcT-FftquP.xyz ├── cu55.xyz ├── system-AlOPbSeSiC_PbSe.xyz ├── system-BNPbSeBN.xyz └── system-CVC.extxyz ├── performance ├── benchmark_cpu.sh ├── benchmark_memory.sh ├── performance.py └── plot.sh ├── symmetry └── test_symmetry.py ├── symmetrytests.py ├── test_geometry.py └── testrunner.py /.github/workflows/test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/nomad-coe/matid/HEAD/.github/workflows/test.yml 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