FAIRmat-NFDI / nomad-simulations / 24843349547

Builds Branch Commit Type Ran Committer Via Coverage
24843349547 develop patches during normalization migration (#373) Critical fixes and improvements for migrating normalizers to nomad-simulations and enabling CLI-based parsing workflows. ## Normalization & Schema Fixes - Fix context-dependent output-system... push web-flow github
85.16
24834622967 norm-migration Fix ruff lint issues in test_pr_validation.py - Add sys import - Replace exit() with sys.exit() - Auto-format with ruff Pull #373 ndaelman-hu github
85.13
24767155520 orb-volume add a draft imülementation of the orbital volume visualization Pull #378 EBB2675 github
84.1
24734289512 norm-migration Refactor GeometryOptimization.map_tasks into smaller helper methods Split the large 76-line map_tasks method into focused helper methods: - _map_tasks_from_outputs(): Handles task creation from outputs - _map_tasks_from_model_system(): Handles f... Pull #373 ndaelman-hu github
85.13
24722944380 norm-migration Fix test_resolve_normalization_factor by using fixture properly The test now uses the fixture's properly normalized structure directly instead of trying to manually construct a new hierarchy. This preserves the metainfo parent relationships neede... Pull #373 ndaelman-hu github
84.88
24663972854 norm-migration Apply ruff formatting Pull #373 ndaelman-hu github
84.84
24662498139 norm-migration Address remaining reviewer feedback - Simplify parent section name check in spectral_profile.py (remove intermediate variable) - Move early return optimization before magnitude extractions (performance) - Add reference to issue #377 for get_sibli... Pull #373 ndaelman-hu github
84.84
24561843463 norm-migration Revert .tolist() removal - required for mypy type compatibility The moltypes variable is typed as list[str] | None, so removing .tolist() causes a mypy error on Python 3.11+ since np.unique returns ndarray. mypy error: src/nomad_simulations/sche... Pull #373 ndaelman-hu github
84.84
24560526806 norm-migration Fix test failures: correct imports and task name pattern - Fix RadialDistributionFunction import path (workflow.molecular_dynamics) - Fix task name pattern assertion (Step instead of Geometry Optimization) Pull #373 ndaelman-hu github
84.84
24284002975 norm-migration Merge branch 'norm-migration-patch' into norm-migration Pull #373 JFRudzinski github
84.76
24283934480 norm-migration-patch remove spectral_profile.py fallback route push JFRudzinski github
84.76
24242448072 norm-migration patch rep detection and outputs linking for complex top h5md (#376) * patch rep detection and outputs linking for complex top h5md * ruff * re-add guard to protect duplication of results * refactor _get_molecular_bead_groups * duck-type patch... Pull #373 web-flow github
84.63
24242270627 norm-migration-patch test docstring Pull #376 JFRudzinski github
84.63
24242157671 norm-migration-patch split tests Pull #376 JFRudzinski github
84.63
24242012504 norm-migration-patch duck-type patch Pull #376 JFRudzinski github
84.61