Fixes issues in Molpro reader and adds sigma basis sets

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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Fixes issues in Molpro reader and adds sigma basis sets #278

Closed susilehtola closed 11 months ago

susilehtola commented 1 year ago

For some reason, the Molpro reader had an issue; apparently, it still has not been covered by tests.

This PR fixes that issue, and extends the reader to parse another input syntax. It also adds the sigmaNZ basis sets from J. Chem. Phys. 158, 244112 (2023).

codecov-commenter commented 11 months ago

Codecov Report

Merging #278 (0ded618) into master (0d5e953) will increase coverage by 66.87%. Report is 13 commits behind head on master. The diff coverage is 47.05%.

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Additional details and impacted files

bennybp commented 11 months ago

I made a few fixes. Ready to merge unless you have objections

susilehtola commented 11 months ago

@bennybp Please do merge