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nomad-coe / nomad-simulations
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Repo Added 04 Jun 2024 10:07AM UTC
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13 Nov 2025 02:05PM UTC coverage: 82.379% (-1.2%) from 83.592%
19334214215

Pull #215

github

ndaelman-hu
Merge remote-tracking branch 'origin/develop' into add_system_orbitals
Pull Request #215: Electronic structure navigation

277 of 431 new or added lines in 9 files covered. (64.27%)

17 existing lines in 4 files now uncovered.

6961 of 8450 relevant lines covered (82.38%)

1.65 hits per line

Relevant lines Covered
Build:
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8450 RELEVANT LINES 6961 COVERED LINES
1.65 HITS PER LINE
Source Files on add_system_orbitals
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  • Changed 14
  • Source Changed 0
  • Coverage Changed 14
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
19334214215 add_system_orbitals Merge remote-tracking branch 'origin/develop' into add_system_orbitals Pull #215 13 Nov 2025 02:06PM UTC ndaelman-hu github
82.38
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 12 Nov 2025 10:30PM UTC 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 12 Nov 2025 08:48PM UTC 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 12 Nov 2025 03:51PM UTC 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 12 Nov 2025 03:32PM UTC ndaelman-hu github
81.41
17037346128 add_system_orbitals Strongly restructure to have spin-orbit always together. Instead, split along symmetry, e.g. spherical symmetric. TODO: split up `SphericalSymmetryState` to simplify logic. Pull #215 18 Aug 2025 10:00AM UTC ndaelman github
0.0
17035303881 add_system_orbitals Add validation and normalization for `BaseSpinOrbitalState` Pull #215 18 Aug 2025 08:29AM UTC ndaelman github
0.0
16921247403 add_system_orbitals correct comment Pull #215 12 Aug 2025 09:24PM UTC ndaelman github
0.0
16919915818 add_system_orbitals - Substitute `OrbitalsState` for `ElectronicState` -- TODO: run out to other files, e.g. `ModelMethod` push 12 Aug 2025 08:20PM UTC ndaelman github
0.0
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