nomad-coe / electronic-parsers / 21594295648

Builds Branch Commit Type Ran Committer Via Coverage
21594295648 develop OpenMX: corehole and empty atoms parsing fixes - handle the empty atoms (no pseudo there and 0 atom number) - the atom label doesn't need to follow the standard atomic symbols... - fix hardcoded 19 in the pseudo version - properly parse the code-... push ondracka github
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21514496592 develop Minor fixes (#326) push web-flow github
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21512613969 parser-fixes Minor fixes Pull #326 ladinesa github
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21390456095 v1.0.14 Parsing Yambo cell parameters (#286) * Update parser.py Add BandStructure in the runschema.calculation import list in QE parser.py * Update and rename parser.py to parser.py_BACK * Create parser.py * Update Yambo parser.py * Update Yambo pa... push web-flow github
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21140286753 develop Parsing Yambo cell parameters (#286) * Update parser.py Add BandStructure in the runschema.calculation import list in QE parser.py * Update and rename parser.py to parser.py_BACK * Create parser.py * Update Yambo parser.py * Update Yambo pa... push web-flow github
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20331605954 develop Add parser coverage AI (#321) Add a default Copilot instruction set to check or update the `FEAUTRES.yml` for each parser. Generate full `FEATUREs.yml` coverage for every parser via Claude Sonnet 4.5 or Copilot push web-flow github
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20176852758 add-parser-coverage-ai Add explicit statement on how to denote string values Pull #321 ndaelman-hu github
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20175817524 add-parser-coverage-ai Update all FEATURES.yml files with source field compliance (#324) * Update all remaining FEATURES.yml files with source field compliance --------- Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.noreply.github.com> Co-authored-b... Pull #321 web-flow github
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20165583834 add-parser-coverage-ai Update electronicparsers/abacus/FEATURES.yml Apply GitHub copilot feedback: correct typo Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Pull #321 web-flow github
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20163720768 add-parser-coverage-ai Roll out support to all parsers Pull #321 ndaelman-hu github
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20148384190 add-parser-coverage-ai Move note blocks out of yaml example Pull #321 ndaelman-hu github
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20147511888 add-parser-coverage-ai Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers (#323) * Add FEATURES.yml for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers --- Co-authored-by: copilot-swe-agent[bot] <198982749+Copilot@users.norep... Pull #321 web-flow github
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20112342747 develop 274 add support for md to cp2k (#322) CP2K changed MD output format between v7.1 and v8.1, breaking MD parsing. This patch adds support for both old and new formats. push web-flow github
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20112117251 274-add-support-for-md-to-cp2k Add step=0 to initial MD calculation The initial SCF calculation before MD starts now has step=0 assigned, making the calculation enumeration consistent (step 0-10 instead of None, 1-10). This matches the expected behavior and makes it easier to ... Pull #322 ndaelman-hu github
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20111085990 274-add-support-for-md-to-cp2k Fix CP2K parser to capture SCF convergence for all MD steps in new format The parser was only extracting SCF convergence information for the initial structure in CP2K >= 8.1 output, not for subsequent MD steps. This was due to the regex pattern o... Pull #322 ndaelman-hu github
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