This is the developing repository of CRYSTALpytools. For more information please refer to the README file in the main repo and the Documentation Site.
Your contribution is invalable to the continuation of this project. Some notices for developers:
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Sphinx and reStructuredText are used to generate the documentation site, which substracts comment blocks of source code and generates API docs. Appropriate comments in the source code would be very much appreciated and helpful to other users and developers. In this project, the Google Style Doc String is used. Nice examples can be found in existing functions.
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Notebooks in the examples/ directory are designed for basic tutorial and testing proposes. Please feel free to use them to test your modifications. When you decide to contribute to this project, please consider adding test cases or new notebooks to show people how your code works.
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Notebooks in the tutorial/ directory are designed for workflows, where we showcase the typical workflows with CRYSTAL and CRYSTALpytools. Therefore explanations of the usage are kept at minimum and the focus is applying methods developed in CRYSTALpytools to address practical problems. You are welcomed to contribute or suggest the potential workflows that vital to your research.
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We hope you enjoyed using and developing this project :-).