semvec/pypi-packages huggingface dataset:
pycrystal 1.1.0
Utilities for ab initio modeling suite CRYSTAL
License: MIT
Requires Python: >=3.5
Keywords: materials informatics crystal structures crystal-structure crystallography CRYSTAL ab-initio ab-initio-simulations first-principles materials-science

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.