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Gaussian: basis set from checkpoint file #226

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May 29, 2024
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Add a first coverage for basis sets extracted from a Gaussian checkpoint file, as "see previous calculation".

https://gaussian.com/chkbasis/

- Correct `GEN` and co to `user-generated` in `basis_set_map`
- Standardize output `resolve_basis_set`
@ndaelman-hu ndaelman-hu added the feature / enhancement New feature or request label May 29, 2024
@ndaelman-hu ndaelman-hu self-assigned this May 29, 2024
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Pull Request Test Coverage Report for Build 9291915340

Details

  • 7 of 7 (100.0%) changed or added relevant lines in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 93.039%

Totals Coverage Status
Change from base Build 9286052098: 0.0%
Covered Lines: 35713
Relevant Lines: 38385

💛 - Coveralls

@ndaelman-hu ndaelman-hu merged commit e7d1ffe into develop May 29, 2024
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@ndaelman-hu ndaelman-hu deleted the gauss_chkpnt branch May 29, 2024 20:19
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2 participants