Utilities for ab initio modeling suite CRYSTAL

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  • License: MIT License (MIT)
  • Author: Evgeny Blokhin, Maxim Losev, Andrey Sobolev
  • Tags materials, informatics, crystal, structures, crystal-structure, crystallography, CRYSTAL, ab-initio, ab-initio-simulations, first-principles, materials-science
  • Requires: Python >=3.5
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The pycrystal Python utilities are 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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  • License: MIT License (MIT)
  • Author: Evgeny Blokhin, Maxim Losev, Andrey Sobolev
  • Tags materials, informatics, crystal, structures, crystal-structure, crystallography, CRYSTAL, ab-initio, ab-initio-simulations, first-principles, materials-science
  • Requires: Python >=3.5
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1.0.16

1.0.15

1.0.14

This version

1.0.13

1.0.12

1.0.10

1.0.6

1.0.4

1.0.2

1.0.1

1.0.0.3

1.0.0.2

1.0.0.1

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