search

MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
151 stars 44 forks source link

Unknown file format to read 'json' #284

Open RodrigoAVargasHdz opened 10 months ago

RodrigoAVargasHdz commented 10 months ago

Hi,

I am trying to convert a json file to NWChem (or another possible format) using the following code.

x_json = bse.get_basis('6-31g', elements=[1,6], fmt='json')
x_bse = json.loads(x_json)
bse.fileio.write_json_basis("new_basis_set.json",x_bse)
x_bse_new_read = bse.fileio.read_json_basis('new_basis_set.json')
print(x_bse_new_read)
x_bse_new = bse.convert.convert_formatted_basis_file('new_basis_set.json','test.txt','json','NWChem')
print(x_bse_new)

Is there a way to do it? It seems easier to manipulate/extract the values of the basis sets using pydicts and then transforms them into standard formats. Ultimately I want to feed this new basis set into PySCF for example or save the file in the 'NWChem' format.

Cheers,