FAIRmat-NFDI / nomad-simulations / 22622433879

Builds Branch Commit Type Ran Committer Via Coverage
22622433879 extend_forcefield_parameters_v2 Update src/nomad_simulations/schema_packages/force_field.py Co-authored-by: Esma B. Boydas <80156958+EBB2675@users.noreply.github.com> Pull #346 web-flow github
83.28
22622424930 extend_forcefield_parameters_v2 Update src/nomad_simulations/schema_packages/force_field.py Co-authored-by: Esma B. Boydas <80156958+EBB2675@users.noreply.github.com> push web-flow github
83.28
22617501187 extend_forcefield_parameters_v2 Added partial_charges and effective_masses to class ForceField push Bernadette-Mohr github
83.28
22581388245 refactor-explanation-docs more snippets Pull #344 JFRudzinski github
83.51
22575700264 refactor-explanation-docs reduce redundances; create docs dev guide push JFRudzinski github
83.28
22572942125 develop add a generic `ParticleState.mass` quantity (#343) * add a generic ParticleState.mass quantity * remove CGBeadState.mass, so that it uses the inherited ParticleState.mass push web-flow github
83.28
22572778171 add-generic-mass remove CGBeadState.mass, so that it uses the inherited ParticleState.mass Pull #343 EBB2675 github
83.28
22572239665 add-generic-mass add a generic ParticleState.mass quantity push EBB2675 github
83.28
22570654871 develop tighten ParticleState and AtomsState definition (#342) push web-flow github
83.28
22569904372 tighten-atomsstate-definition tighten ParticleState and AtomsState definition push EBB2675 github
83.28
22540757767 warnings_and_errors Clean up WorkflowConvergenceTarget enum and imports - Remove `residuum` from `threshold_type` enum (semantically inconsistent - describes WHAT not HOW) - Remove unused imports (`Iterable`, `jmespath`, `SimulationTime`, `Outputs`) - Simplify `Work... Pull #260 ndaelman-hu github
83.38
22506372848 warnings_and_errors Add WavefunctionConvergenceTarget for orbital coefficient convergence - Add `WavefunctionConvergenceTarget` class to `general.py` for tracking wavefunction coefficient convergence in SCF workflows - Add `delta_wavefunction_rms` quantity to `SCFSt... Pull #260 ndaelman-hu github
83.39
22352739452 nonlocal-correlation Update tests/test_model_method.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Pull #328 web-flow github
83.42
22352727406 nonlocal-correlation Update src/nomad_simulations/schema_packages/model_method.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> push web-flow github
83.4
22346487508 nonlocal-correlation make ExplicitDispersionModel.xc_partner_ref stable, add tests Pull #328 EBB2675 github
83.4