Crystal to TREXIO converter via CLI #44
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@kousuke-nakano this PR is a follow-up of your PR #36.
I just added
crystalas an option totrexio convert-fromCLI.You can test it as follows:
trexio convert-from -t crystal -i data/crystal23_mgo_lda.out -m 1 -b hdf5 crystal.hdf5On a separate note, when I executed this line locally and checked the
k0_crystal.hdf5TREXIO file, somebasis_prim_factorvalues were really weird, like for example withe-321multiplier. I guess there might be a bug somewhere in your converter.