nomad-coe / nomad-simulations / 17037242358

Builds Branch Commit Type Ran Committer Via Coverage
17037242358 sprint-dft-qchem remove local correlation from ModelMethodMolecular Pull #237 EBB2675 github
72.53
17037209040 sprint-dft-qchem rename SolvationModel to ImplicitSolvationModel Pull #237 EBB2675 github
72.53
17037006841 sprint-dft-qchem comment out the core_orbitals_ref in FrozenCore Pull #237 EBB2675 github
72.53
17036879814 sprint-dft-qchem fix science Pull #237 EBB2675 github
72.44
17036539297 sprint-dft-qchem add ModelMethodMolecular and its add-ons Pull #237 EBB2675 github
72.37
17036003546 180-check-creation-of-composition-formula added previous ff schema from older version (#114) * added previous ff schema from older version * BondPotential roll out * some unrelated fixes * added test suite, and implemented for bond potentials * half implemented normalize function for... push web-flow github
72.34
17035843243 develop added previous ff schema from older version (#114) * added previous ff schema from older version * BondPotential roll out * some unrelated fixes * added test suite, and implemented for bond potentials * half implemented normalize function for... push web-flow github
72.34
17035764186 113-add-force-field-schema fixed consistency checks in FF with np.abs() Pull #114 JFRudzinski github
72.34
17035303881 add_system_orbitals Add validation and normalization for `BaseSpinOrbitalState` Pull #215 ndaelman github
0.0
16991183428 113-add-force-field-schema fix logger_+ ruff Pull #114 JFRudzinski github
72.3
16990969414 charge-density-h5 Linting fox Pull #234 ladinesa github
70.95
16990819191 charge-density-h5 Initial charge density def Pull #234 ladinesa github
70.95
16989602149 113-add-force-field-schema ruff Pull #114 JFRudzinski github
72.19
16989335926 113-add-force-field-schema ruff format Pull #114 JFRudzinski github
70.7
16988311435 113-add-force-field-schema fixed angle-dih format again Pull #114 JFRudzinski github
70.7