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Implemented a converter from a CRYSTAL23 output file to the TREX-IO format. #36

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Implemented a converter from a CRYSTAL23 output file to the TREX-IO format.

Implemented a converter from a CRYSTAL23 output file [https://www.crystal.unito.it] to the TREX-IO format.

How to use this converter:

  • python src/trexio_tools/converters/crystal_to_trexio.py -c data/crystal23_mgo_lda.out

Supports:

  • Only PBC calculations are supported.
  • All RHF, UHF, and ROHF are supported.
  • Both orthorhombic and non-orthorhombic cells are supported.
  • Users should specify the spin state (i.e., 2S+1). The default is 1.
  • CRYSTAL23 is a commercial software package. One should purchase its license to use it [https://www.crystal.unito.it].

@kousuke-nakano kousuke-nakano added the enhancement New feature or request label Feb 25, 2024
@kousuke-nakano kousuke-nakano self-assigned this Feb 25, 2024
@q-posev
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q-posev commented Mar 4, 2024

Thanks @kousuke-nakano for your hard work!

Please do not merge this MR yet, I need to do some reorganization so that converter is compatible with convert-from like others. I will push to this branch when it is ready.

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