Gauss chkpnt bs #225
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Gauss chkpnt bs #225
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- Remove `None` clauses
- Remove double check with `basis_set_mappings`
- only add the default when no other basis sets are present - do not allow uncaught settings to be added as basis sets
- Specify return type `resolve_basis_set`
- Correct `GEN` and co to `user-generated` in `basis_set_map` - Standardize output `resolve_basis_set`
Pull Request Test Coverage Report for Build 9291545998Details
💛 - Coveralls |
…arsers into gauss_chkpnt_bs - Simplify return type of `resolve_basis_set`
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Add a first coverage for basis sets extracted from a Gaussian checkpoint file.
https://gaussian.com/chkbasis/