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• 100-different-structure-classes
• 100-moving-simulation-workflow-definitions-to-this-repo
• 100-trying-restructured-workflows
• 101-complete-basis-set-migration
• 106-allowing-311-python-version
• 110-using-hdf5dataset-for-greens-functions-properties
• 113-add-force-field-schema
• 113-add-force-field-schema-GPT-fill
• 115-issues-with-dft-xc-extraction
• 126-minor-fixes
• 130-atom-centered-basis-set
• 131-add-mkdocstrings-to-docu
• 136-add-some-methods-for-the-cell
• 138-define-n_atoms_per_unit_cell-for-tb-model-method
• 143-physicalproperty-rank-checks-broken
• 143-physicalproperty-rank-checks-broken-2
• 180-check-creation-of-composition-formula
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• 47-add-thermodynamics-output
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Build # 19224631192

Build Type

Pull #237

github

Committed by EBB2675

Commit Message

sprint-dft-qchem: squash of feature work

Pull Request Pull Request #237: Quantum chemistry add-ons to Density Functional Theory

Run Details

302 of 331 new or added lines in 7 files covered. (91.24%)

6882 of 8233 relevant lines covered (83.59%)

2.51 hits per line