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FAIRmat-NFDI / nomad-parser-plugins-simulation / 26891449779
74%
develop: 74%

Build:
Build:
LAST BUILD BRANCH: minimal-orca-parser
DEFAULT BRANCH: develop
Ran 03 Jun 2026 02:33PM UTC
Jobs 1
Files 94
Run time 1min
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03 Jun 2026 02:26PM UTC coverage: 74.349% (+0.2%) from 74.181%
26891449779

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ndaelman-hu
Re-enable FHI-aims total energy mapping

Re-enables the `total_energies` mapping for FHI-aims parser that was
disabled in commit 0e00561 (PR #150, March 2026). The parser's
`get_energies()` method has remained functional, only the schema
mapping annotation was commented out.

Changes:
- Replace commented `m_annotations.setdefault()` syntax with active
  `add_mapping_annotation()` for consistency with other parsers
- Add comprehensive test coverage for `total_energies` extraction
- Verify all 5 geometry optimization outputs populate energies
- Test energy value accuracy and contributions/components structure

Impact analysis:
- Parser method `get_energies()` verified working (parser.py:289-301)
- MD parser utils handle both empty and populated energies defensively
- No existing tests affected (no prior energy tests existed)
- Test data contains valid energy values across all outputs
- Follows same pattern as VASP, GPAW, QE, and other parsers

The energy mapping was intentionally deferred during the convergence
targets migration. This PR completes that migration for energies as
a standalone, minimal change.

25 of 25 new or added lines in 2 files covered. (100.0%)

7710 of 10370 relevant lines covered (74.35%)

0.74 hits per line

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ID Job ID Ran Files Coverage
1 26891449779.1 03 Jun 2026 02:33PM UTC 94
74.35
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