Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers - #323
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…rsers Co-authored-by: ndaelman-hu <107392603+ndaelman-hu@users.noreply.github.com>
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[WIP] Add parser coverage for AI instruction sets
Add FEATURES.yml documentation for Wannier90, Gaussian, ORCA, ABINIT, and Wien2k parsers
Dec 9, 2025
ndaelman-hu
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Dec 9, 2025
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TODO: double-check the specific details like properties and file formats with a local model
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| 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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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.
…b Copilot" Co-authored-by: ndaelman-hu <107392603+ndaelman-hu@users.noreply.github.com>
JFRudzinski
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Dec 11, 2025
ndaelman-hu
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December 11, 2025 21:04
ndaelman-hu
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Dec 11, 2025
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Extends parser feature documentation to five additional parsers following the standardized runschema terminology introduced in the initial batch.
Changes
Each FEATURES.yml follows the established structure:
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.