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Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers - #323

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ndaelman-hu merged 3 commits into
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copilot/sub-pr-321
Dec 11, 2025
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Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers#323
ndaelman-hu merged 3 commits into
add-parser-coverage-aifrom
copilot/sub-pr-321

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Copilot AI commented Dec 9, 2025

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Extends parser feature documentation to five additional parsers following the standardized runschema terminology introduced in the initial batch.

Changes

  • Wannier90 - Wannierization capabilities: MLWF construction, tight-binding Hamiltonian generation, hopping matrices, Wannier interpolation for bands/DOS
  • Gaussian - Molecular quantum chemistry: DFT/post-HF methods (MP2-MP5, CCSD, CI), 100+ XC functionals, vibrational analysis, thermochemistry
  • ORCA - Spectroscopy-focused: DFT/hybrid/double-hybrid functionals, local correlation methods (DLPNO-CCSD(T)), SCF convergence tiers
  • ABINIT - Beyond-DFT: GW approximations (G0W0, ev-scGW, qp-scGW), BSE for excitons, DFPT phonons, multi-dataset workflows
  • Wien2k - All-electron FP-LAPW+lo: APW+lo basis, mBJ for accurate band gaps, comprehensive meta-GGA support, core-hole spectroscopy

Each FEATURES.yml follows the established structure:

  • Metadata with timestamp and model attribution (GitHub Copilot)
  • Parser info (name, homepage, mainfile patterns)
  • Runschema capabilities by section (run, method, system, calculation, workflow)
  • Special features and implementation notes

All files use consistent NOMAD runschema terminology as specified in .github/copilot-instructions.md.


✨ Let Copilot coding agent set things up for you — coding agent works faster and does higher quality work when set up for your repo.

…rsers

Co-authored-by: ndaelman-hu <107392603+ndaelman-hu@users.noreply.github.com>
Copilot AI changed the title [WIP] Add parser coverage for AI instruction sets Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers Dec 9, 2025
Copilot AI requested a review from ndaelman-hu December 9, 2025 17:22

@ndaelman-hu ndaelman-hu left a comment

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TODO: double-check the specific details like properties and file formats with a local model

Comment thread electronicparsers/abinit/FEATURES.yml Outdated
Comment on lines +12 to +22
supported_file_formats:
- "*.*o* (primary text output with user-defined name)"
- "*.files (user-defined filenames)"
- "*.*i* (input parameters)"
- "*_o_DDB (netCDF Derivative DataBases)"
- "*_o_DEN (netCDF charge density)"
- "*_o_EIG (eigenvalues text file)"
- "*_o_WFK (netCDF wavefunction)"
- "*o_SCR (netCDF RPA inverse dielectric screening)"
- "*o_SIGRES (netCDF GW self-energy corrections)"
- "log (stdout redirection)"

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@ndaelman-hu double-check

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Okay, this was pulled from the tableOfFiles in the entry-points, but I don't think this is representative of the parser capacity. It more so lists all possible target files.

I guess it would be better to turn this into a table, were those that are supported are marked.

Comment thread electronicparsers/gaussian/FEATURES.yml Outdated
Comment thread electronicparsers/orca/FEATURES.yml Outdated
Comment thread electronicparsers/wannier90/FEATURES.yml Outdated
Comment thread electronicparsers/wien2k/FEATURES.yml Outdated
…b Copilot"

Co-authored-by: ndaelman-hu <107392603+ndaelman-hu@users.noreply.github.com>
@ndaelman-hu
ndaelman-hu marked this pull request as ready for review December 11, 2025 21:04

@ndaelman-hu ndaelman-hu left a comment

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This gave me 3 TODOs for the main instruction set:

  • tell Copilot to update whenever a parser is extended.
  • request that the file support is handled in a table.
  • request a source for each property covered to prevent hallucination (too much?)

@ndaelman-hu
ndaelman-hu merged commit 426b641 into add-parser-coverage-ai Dec 11, 2025
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3 participants