nomad-coe / nomad-simulations / 17122351263

Builds Branch Commit Type Ran Committer Via Coverage
17122351263 patch-bad-import fixed import typo push JFRudzinski github
66.44
17122209592 develop 180 check creation of composition formula (#239) * a mess of preliminary changes, including new implementation of ModelSystem.symbols, get_bond_list, get_root, etc * working tests * clean comments * type annotation for idx * ruff * idx type ... push web-flow github
66.44
17122187871 180-check-creation-of-composition-formula fixed bug in test Pull #239 JFRudzinski github
66.44
17122129853 180-check-creation-of-composition-formula clean are_valid_chemical_symbols() out Pull #239 JFRudzinski github
0.0
17122108976 180-check-creation-of-composition-formula one more logical tweak for particle_states reassignment and is_atomic Pull #239 JFRudzinski github
0.0
17121427780 180-check-creation-of-composition-formula new is_atomic criterion, new reassignment policy for ParticleStates Pull #239 JFRudzinski github
66.41
17102153927 242-move-wyckoff-to-positions Rewrite `_compute_wyckoff_sites` to use `log` and return rather than set push ndaelman github
65.97
17101453473 242-move-wyckoff-to-positions Merge branch 'develop' into 242-move-wyckoff-to-positions Incorporate `log` decorator push ndaelman github
63.98
17101206022 242-move-wyckoff-to-positions Move define logic for deriving `wyckoff_sites` push ndaelman github
69.93
17098218241 180-check-creation-of-composition-formula get composition formula for root Pull #239 JFRudzinski github
66.43
17096223092 sprint-dft-qchem Merge remote-tracking branch 'origin/develop' into sprint-dft-qchem Pull #237 EBB2675 github
66.28
17095650486 180-check-creation-of-composition-formula commented out get_symbols logger for now Pull #239 JFRudzinski github
0.0
17093663834 sprint-dft-qchem add LibXC based xc registry to schema utils for 679 functionals Pull #237 EBB2675 github
72.51
17093658475 develop Extend workflows (#246) * Fix commit * Use structlog log capture * Add infra deps * Remove unused fixture * Add equation of state workflow def * Add photon polarization workflow * Move gw worklow out * Move tb workflow out * Add xs workfl... push web-flow github
66.06
17093487712 extend-workflows Add maxent workflow def push ladinesa github
66.06