nomad-coe / nomad-simulations / 16496582881

Builds Branch Commit Type Ran Committer Via Coverage
16496582881 qc-single-reference add a note on MolecularOrbitals.value (= MolecularOrbitals.mo_coefficients Pull #187 EBB2675 github
68.46
16496103186 qc-single-reference mo_energies should be in electronvolts Pull #187 EBB2675 github
68.44
16494890217 qc-single-reference add TREXIO paper to relevant docstrings Pull #187 EBB2675 github
68.44
16494777384 qc-single-reference rename Mesh.mesh_type to Mesh.type Pull #187 EBB2675 github
68.44
16494526584 qc-single-reference add RelativityModel, minor corrections to FrozenCore Pull #187 EBB2675 github
68.44
16492343718 qc-single-reference remove redundant HartreeFock.type Pull #187 EBB2675 github
68.39
16492157928 qc-single-reference add DispersionModel and SolvationModel to ModelMethodMolecular Pull #187 EBB2675 github
68.4
16491601161 qc-single-reference Merge branch 'develop' into qc-single-reference Pull #187 EBB2675 github
68.38
16411596141 develop Fix docstrings of ModelSystem (#202) * improve docstrings for particle_indices and particle_states * add PLC0415 for lazy imports push web-flow github
68.61
16411523152 fix-docstrings-modelsystem revert ruff version back to previous, add PLC0415 for lazy imports Pull #202 EBB2675 github
68.61
16313851349 fix-docstrings-modelsystem update ruff version Pull #202 EBB2675 github
68.61
16313809545 qc-single-reference add a draft for OrbitalLocalization Pull #187 EBB2675 github
68.38
16292106280 qc-single-reference LocalCorrelation is an ArchiveSection Pull #187 EBB2675 github
68.35
16289004250 qc-single-reference add a draft for SolvationModel and DispersionModel Pull #187 EBB2675 github
68.35
16288133865 qc-single-reference Update ruff linting settings Pull #187 EBB2675 github
68.21