Structure parsing from CIF files has been tested for correctness against Tanaka, spglib: a software library for crystal symmetry search. Underlying algorithms provided by spglib are described in theĪ. Siwick, An open-source software ecosystem for the interactive exploration of ultrafast electron scattering data, Advanced Structural and Chemical Imaging 4:11 (2018) DOI: 10.1186/s4067-y. The following publication if you find crystals useful: Some optional tests might be skipped if dependencies are not installed,Īs this package is a spinoff from scikit-ued, please consider citing Tests can be run with the pytest package: python -m pytest -pyargs crystals The documentation, including user guides as well as detailed reference, For example, to build documentation from source: git clone To build documentation, you will need a few more packages, listed inĭev-requirements.txt. You can install the latest development version using pip as well: python -m pip install git+git:///LaurentRDC/crystals.git InstallationĬrystals is available on the Python Package Index: pip install crystalsįor users of the conda package manager, crystals is also availableįrom the conda-forge channel: conda install -c conda-forge crystalsĬrystals can also be installed from source: git clone It was made to be integrated into larger projects (like Although crystals can be used on its own, Positions, scattering utilities, allows for symmetry determination, and crystals helps with readingĬrystallographic files (like. Crystals is a library of data structure and algorithms to manipulateĪbstract crystals in a Pythonic way.
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