nomad-coe / nomad-simulations

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• v0.5.0
• 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
• 212-electronic-structure-navigation
• 225-decide-exact-usage-of-is_representative
• 240-disambiguate-crystal-symmetry-symbols
• 242-move-wyckoff-to-positions
• 244-enforce-system-tree-integrity
• 28-add-md-relevant-outputs
• 4-documentation-modelmethod-numericalsettings
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• 47-add-thermodynamics-output
• 55-add-electronicgreensfunction-and-electronicselfenergy-properties
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• 86-implement-hdf5datasets-for-potentially-large-quantities
• 9-add-unit-testing
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• 94-fix-readme
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Build # 18191105777

Build Type

push

github

Committed by web-flow

Commit Message

Add workflow tests (#256)

* Fix mapping of in-outputs

* General workflow tests

* Add geometry optimization test

* Add molecular dynamics test

* Add phonon test

* Revert removed utils test

* Move log_output fixture

* Add single point test

* Add GW tests

* Add elastic test

* Make labels private

* Add dmft test

* Move coveralls actions, add nomad infra

* Try only python 3.12

* Update pyproject.toml

* Add beyond_dft tests

* Extend beyond_dft test

* Add equation_of_state test

* Add max_ent test

* Add photon_polarization test

* Add tb test

* Add thermodyanamics test

* Add xs test

Run Details

625 of 643 new or added lines in 34 files covered. (97.2%)

5880 of 6486 relevant lines covered (90.66%)

2.72 hits per line