nomad-coe / nomad-simulations / 19330756875

Builds Branch Commit Type Ran Committer Via Coverage
19330756875 molecular-orbitals MolecularOrbitals according to TREXIO format Pull #280 EBB2675 github
83.59
19328820682 develop dft implementation push web-flow github
83.59
19328563782 molecular-orbitals MolecularOrbitals according to TREXIO format push EBB2675 github
82.65
19313929458 add_system_orbitals - Roll out reviewer feedback to other files too - Apply ruff linting Changes to be committed: modified: src/nomad_simulations/schema_packages/atoms_state.py modified: src/nomad_simulations/schema_packages/model_method.py modified: src/no... Pull #215 ndaelman-hu github
81.43
19311424314 add_system_orbitals Update documentation to reflect Pattern A architecture Update electronic_states.md to document the new Pattern A architecture: - Reference fields now point to ElectronicState instances - Navigation to parent AtomsState via get_parent_entity() hel... Pull #215 ndaelman-hu github
81.41
19303330261 add_system_orbitals Update documentation to reflect Pattern A architecture Update electronic_states.md to document the new Pattern A architecture: - Reference fields now point to ElectronicState instances - Navigation to parent AtomsState via get_parent_entity() hel... Pull #215 ndaelman-hu github
81.41
19302761148 add_system_orbitals Refactor Occupancy class to use Pattern A (ElectronicState gateway) Complete Pattern A migration by refactoring the Occupancy class: 1. Remove atoms_state_ref field (deprecated Pattern B) 2. Update orbitals_state_ref description to document pare... Pull #215 ndaelman-hu github
81.41
19229009753 develop Fix import (#279) push web-flow github
82.65
19228484944 fix-context-import Fix import Pull #279 ladinesa github
82.65
19224631192 sprint-dft-qchem sprint-dft-qchem: squash of feature work Pull #237 EBB2675 github
83.59
19224378114 sprint-dft-qchem add todo for jacobs ladder Pull #237 EBB2675 github
91.08
19224166408 sprint-dft-qchem WIP: rebase Pull #237 EBB2675 github
83.59
19170712288 develop Migrate md (#261) * initial migration, restructuring, etc. * updating Rg, modularizing MDOutputs.normalize * further work on MDOutputs.normalize * save for testing * fix compile errors and restructure get_mol_rgs * rename model to method, re... push web-flow github
82.65
19163229151 sprint-dft-qchem add todo for jacobs ladder Pull #237 EBB2675 github
91.08
19163083306 sprint-dft-qchem fix tests for exact exchange Pull #237 EBB2675 github
91.08