Implemented a converter from a CRYSTAL23 output file to the TREX-IO format. #36
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…stal.unito.it] to the TREX-IO format.
scemama
approved these changes
Mar 4, 2024
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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 |
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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.outSupports: