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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
154 stars 45 forks source link

Skip creating bundle files for incompatible basis set/writer combos #234

Closed bennybp closed 2 years ago

bennybp commented 2 years ago

When creating bundles, skip any basis sets for which a particular format does not support a function type

Ie, fhiaims and any basis set with ECP. But this is a general solution (I hope)

codecov-commenter commented 2 years ago

Codecov Report

Merging #234 (fd18574) into master (fe14332) will decrease coverage by 0.02%. The diff coverage is 60.00%.