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Unknown file format to read 'json' #284

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RodrigoAVargasHdz opened this issue Sep 18, 2023 · 0 comments
Open

Unknown file format to read 'json' #284

RodrigoAVargasHdz opened this issue Sep 18, 2023 · 0 comments

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@RodrigoAVargasHdz
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RodrigoAVargasHdz commented Sep 18, 2023

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,

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