├── .github └── workflows │ └── build.yml ├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── devrequirements.txt ├── doc.sh ├── docs ├── .buildinfo ├── .nojekyll ├── _sources │ ├── about.rst.txt │ ├── doc │ │ ├── matid.classification.rst.txt │ │ ├── matid.core.rst.txt │ │ ├── matid.data.rst.txt │ │ ├── matid.rst.txt │ │ ├── matid.symmetry.rst.txt │ │ ├── matid.utils.rst.txt │ │ └── modules.rst.txt │ ├── index.rst.txt │ ├── install.rst.txt │ └── tutorials │ │ ├── classification.rst.txt │ │ ├── dimensionality.rst.txt │ │ ├── overview.rst.txt │ │ ├── symmetry.rst.txt │ │ └── tutorials.rst.txt ├── _static │ ├── _sphinx_javascript_frameworks_compat.js │ ├── ajax-loader.gif │ ├── basic.css │ ├── comment-bright.png │ ├── comment-close.png │ ├── comment.png │ ├── css │ │ ├── badge_only.css │ │ ├── fonts │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ ├── fontawesome-webfont.eot │ │ │ ├── fontawesome-webfont.svg │ │ │ ├── fontawesome-webfont.ttf │ │ │ ├── fontawesome-webfont.woff │ │ │ ├── fontawesome-webfont.woff2 │ │ │ ├── lato-bold-italic.woff │ │ │ ├── lato-bold-italic.woff2 │ │ │ ├── lato-bold.woff │ │ │ ├── lato-bold.woff2 │ │ │ ├── lato-normal-italic.woff │ │ │ ├── lato-normal-italic.woff2 │ │ │ ├── lato-normal.woff │ │ │ └── lato-normal.woff2 │ │ ├── style.css │ │ ├── style.styl │ │ └── theme.css │ ├── doctools.js │ ├── documentation_options.js │ ├── down-pressed.png │ ├── down.png │ ├── file.png │ ├── fonts │ │ ├── FontAwesome.otf │ │ ├── Inconsolata-Bold.ttf │ │ ├── Inconsolata-Regular.ttf │ │ ├── Inconsolata.ttf │ │ ├── Lato-Bold.ttf │ │ ├── Lato-Regular.ttf │ │ ├── Lato │ │ │ ├── lato-bold.eot │ │ │ ├── lato-bold.ttf │ │ │ ├── lato-bold.woff │ │ │ ├── lato-bold.woff2 │ │ │ ├── lato-bolditalic.eot │ │ │ ├── lato-bolditalic.ttf │ │ │ ├── lato-bolditalic.woff │ │ │ ├── lato-bolditalic.woff2 │ │ │ ├── lato-italic.eot │ │ │ ├── lato-italic.ttf │ │ │ ├── lato-italic.woff │ │ │ ├── lato-italic.woff2 │ │ │ ├── lato-regular.eot │ │ │ ├── lato-regular.ttf │ │ │ ├── lato-regular.woff │ │ │ └── lato-regular.woff2 │ │ ├── Roboto-Slab-Bold.woff │ │ ├── Roboto-Slab-Bold.woff2 │ │ ├── Roboto-Slab-Light.woff │ │ ├── Roboto-Slab-Light.woff2 │ │ ├── Roboto-Slab-Regular.woff │ │ ├── Roboto-Slab-Regular.woff2 │ │ ├── Roboto-Slab-Thin.woff │ │ ├── Roboto-Slab-Thin.woff2 │ │ ├── RobotoSlab-Bold.ttf │ │ ├── RobotoSlab-Regular.ttf │ │ ├── RobotoSlab │ │ │ ├── roboto-slab-v7-bold.eot │ │ │ ├── roboto-slab-v7-bold.ttf │ │ │ ├── roboto-slab-v7-bold.woff │ │ │ ├── roboto-slab-v7-bold.woff2 │ │ │ ├── roboto-slab-v7-regular.eot │ │ │ ├── roboto-slab-v7-regular.ttf │ │ │ ├── roboto-slab-v7-regular.woff │ │ │ └── roboto-slab-v7-regular.woff2 │ │ ├── fontawesome-webfont.eot │ │ ├── fontawesome-webfont.svg │ │ ├── fontawesome-webfont.ttf │ │ ├── fontawesome-webfont.woff │ │ ├── fontawesome-webfont.woff2 │ │ ├── lato-bold-italic.woff │ │ ├── lato-bold-italic.woff2 │ │ ├── lato-bold.woff │ │ ├── lato-bold.woff2 │ │ ├── lato-normal-italic.woff │ │ ├── lato-normal-italic.woff2 │ │ ├── lato-normal.woff │ │ └── lato-normal.woff2 │ ├── img │ │ ├── C26H24N4O2.jpg │ │ ├── C32Mo32+CO2.jpg │ │ ├── C49+N.jpg │ │ ├── H2O.jpg │ │ ├── Mg61O62+CH4Ni.jpg │ │ ├── Ru.jpg │ │ ├── Si8.jpg │ │ └── logo.png │ ├── jquery-3.2.1.js │ ├── jquery-3.4.1.js │ ├── jquery-3.5.1.js │ ├── jquery-3.6.0.js │ ├── jquery.js │ ├── js │ │ ├── badge_only.js │ │ ├── html5shiv-printshiv.min.js │ │ ├── html5shiv.min.js │ │ ├── modernizr.min.js │ │ ├── spamspan.js │ │ └── theme.js │ ├── language_data.js │ ├── logo.png │ ├── minus.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── underscore-1.13.1.js │ ├── underscore-1.3.1.js │ ├── underscore.js │ ├── up-pressed.png │ ├── up.png │ └── websupport.js ├── about.html ├── buildstabledocs.sh ├── doc │ ├── matid.classification.html │ ├── matid.core.html │ ├── matid.data.html │ ├── matid.html │ ├── matid.symmetry.html │ ├── matid.utils.html │ └── modules.html ├── genindex.html ├── index.html ├── install.html ├── objects.inv ├── py-modindex.html ├── search.html ├── searchindex.js ├── src │ ├── Makefile │ ├── _static │ │ ├── css │ │ │ └── style.css │ │ ├── img │ │ │ ├── C26H24N4O2.jpg │ │ │ ├── C32Mo32+CO2.jpg │ │ │ ├── C49+N.jpg │ │ │ ├── H2O.jpg │ │ │ ├── Mg61O62+CH4Ni.jpg │ │ │ ├── Ru.jpg │ │ │ ├── Si8.jpg │ │ │ └── logo.png │ │ └── js │ │ │ └── spamspan.js │ ├── about.rst │ ├── assets │ │ ├── logo.png │ │ └── logo.psd │ ├── conf.py │ ├── doc │ │ ├── matid.classification.rst │ │ ├── matid.core.rst │ │ ├── matid.data.rst │ │ ├── matid.rst │ │ ├── matid.symmetry.rst │ │ ├── matid.utils.rst │ │ └── modules.rst │ ├── index.rst │ ├── install.rst │ └── tutorials │ │ ├── classification.rst │ │ ├── dimensionality.rst │ │ ├── overview.rst │ │ ├── symmetry.rst │ │ └── tutorials.rst └── tutorials │ ├── classification.html │ ├── dimensionality.html │ ├── overview.html │ ├── symmetry.html │ └── tutorials.html ├── examples ├── classification1.py ├── classification2.py ├── dimensionality.py ├── structures │ ├── C26H24N4O2.xyz │ ├── C32Mo32+CO2.xyz │ ├── C49+N.xyz │ ├── H2O.xyz │ ├── Mg61O62+CH4Ni.xyz │ └── Ru.xyz ├── summary.py ├── surface.py └── symmetry.py ├── matid ├── __init__.py ├── classification │ ├── __init__.py │ ├── classifier.py │ ├── periodicfinder.py │ └── structureclusterer.py ├── classifications.py ├── core │ ├── __init__.py │ ├── lattice.py │ ├── linkedunits.py │ └── system.py ├── data │ ├── __init__.py │ ├── alphabet_data.py │ ├── constants.py │ ├── element_data.py │ └── symmetry_data.py ├── exceptions.py ├── geometry.py ├── symmetry │ ├── __init__.py │ ├── symmetryanalyzer.py │ └── wyckoffset.py ├── tools │ ├── 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 └── utils │ ├── __init__.py │ └── segfault_protect.py ├── regtests ├── classificationtests.py ├── geometrytests.py ├── runtests.sh ├── structures │ ├── 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 ├── symmetrytests.py └── testrunner.py ├── requirements.txt ├── setup.cfg └── setup.py /.github/workflows/build.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SINGROUP/matid/HEAD/.github/workflows/build.yml -------------------------------------------------------------------------------- /.gitignore: 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