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FAIRmat-NFDI / nomad-parser-plugins-simulation
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DEFAULT BRANCH: develop
Repo Added 09 Apr 2025 09:33AM UTC
Token JAni5cpvDf7CISjpzEyKbRjdj9qvkxp7M regen
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  • develop
  • 10-add-github-copilot-instructions
  • abinit-mapping-parser
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10 Jul 2026 03:16PM UTC coverage: 75.892% (+0.005%) from 75.887%
29103063609

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github

web-flow
Add nomad-file-parser dependency and migrate imports (#178)

* Swap `nomad.parsing.file_parser[.*]` for `nomad_file_parser[.*]` across parsers, schema packages, and the `dev init` templates.
* `MatchingParser` (nomad-lab base) and `vasp/chgcar_parser.py` stay on the old imports; chgcar migrates in a follow-up.
* Also fix an abinit downcast the migration surfaced: assign geometry-opt `convergence_targets` after `convert()` so the round-trip keeps the `Energy`/`ForceConvergenceTarget` subclasses instead of the base type.

76 of 76 new or added lines in 47 files covered. (100.0%)

1 existing line in 1 file now uncovered.

10250 of 13506 relevant lines covered (75.89%)

0.76 hits per line

Relevant lines Covered
Build:
Build:
13506 RELEVANT LINES 10250 COVERED LINES
0.76 HITS PER LINE
Source Files on develop
  • Tree
  • List 104
  • Changed 7
  • Source Changed 0
  • Coverage Changed 7
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
29103063609 develop Add nomad-file-parser dependency and migrate imports (#178) * Swap `nomad.parsing.file_parser[.*]` for `nomad_file_parser[.*]` across parsers, schema packages, and the `dev init` templates. * `MatchingParser` (nomad-lab base) and `vasp/chgcar_par... push 10 Jul 2026 03:31PM UTC web-flow github
75.89
29026229440 develop Migration of fundamental system and electronic properties for normalization to results (#170) Replace manual `archive.run` population with declarative `add_mapping_annotation` for electronic outputs (`electronic_eigenvalues`, `electronic_dos`, `e... push 09 Jul 2026 02:49PM UTC web-flow github
75.89
28649177283 develop Implement parsing of vasp charge density (#35) * Implement parsing of vasp charge density * Update pyproject.toml * Try using nomad-lab develop * Remove index-url * Revert and exclude vasp entry point * Add charge density annotation to vasp ... push 03 Jul 2026 10:12AM UTC web-flow github
76.51
28397829734 develop Lobster parser (#187) * Add tests * Use utc reference for datetime push 29 Jun 2026 07:52PM UTC web-flow github
76.22
28374682385 develop Remove polyfill.io from MkDocs config (#186) Co-authored-by: Haoyu Yang <yang@Haoyus-Air.localdomain> push 29 Jun 2026 01:18PM UTC web-flow github
74.48
27190880843 develop Initial implementation (#172) push 09 Jun 2026 07:34AM UTC web-flow github
74.48
26806143994 develop Add FHI-aims SCF convergence criteria extraction (#177) * Add SCF convergence criteria mapping for FHI-aims Add SelfConsistency annotation using multi-mapper pattern to extract convergence criteria (energy, density, eigenvalues) as separate inst... push 02 Jun 2026 07:54AM UTC web-flow github
74.18
26573861968 develop Pin nmr schema version (#179) * Pin nmr schema version * Update nmr version push 28 May 2026 12:16PM UTC web-flow github
74.09
25914420841 develop Gromacs: Correct MappingParser usage (#174) * Corrected annotation for ForceField, ForceCalculation, ParticleParametersContainer * Fixed comments * explicit type annotations for pylance compliance push 15 May 2026 11:07AM UTC web-flow github
74.09
24240333703 develop Gromacs parser results (#156) * Added parsing of masses and (partial) charges * Rebasing onto current develop * Extended atom parameter parsing to include chemical_symbol and atomic_number, if available * WIP * Adapted schema to archive deriv... push 10 Apr 2026 11:21AM UTC web-flow github
74.09
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