kousuke-nakano commented 8 months ago

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].

q-posev commented 8 months ago

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.

kousuke-nakano commented 3 hours ago

Dear @q-posev, could I merge this pull request?

TREX-CoE / trexio_tools

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

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