The pycrystal utility is good for quick CRYSTAL logs parsing, getting the maximum information, and presenting it in a systematic machine-readable way, as well as preparing and handling the Gaussian LCAO basis sets.

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PyPI data
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Credits

Author: Evgeny Blokhin, Maxim Losev, Andrey Sobolev

License

MIT License (MIT)

Requires

Python >=3.5

Tags

materials informatics crystal structures crystal-structure crystallography CRYSTAL ab-initio ab-initio-simulations first-principles materials-science

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pycrystal-1.1.0.tar.gz (28.2 kB view details)

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