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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
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read_formatted_basis_file Error #281

Open stedonnelly opened 1 year ago

stedonnelly commented 1 year ago

In attempting to read a basis set in molpro format, I encountered the following error:

AttributeError: module 'basis_set_exchange.readers.helpers' has no attribute 'create_element_data'

The issue seemed to be in the molpro.py reader on line 88, it reads:

element_data = helpers.create_element_data(bs_data, element_Z, 'electron_shells')

Does changing the helper to manip potentially fix this issue as done in the libmol fix?

bennybp commented 1 year ago

Sorry about that. This is fixed in #278, which should be merged very soon