FAIRmat-NFDI / nomad-parser-plugins-simulation
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Fix FHI-aims SCF eigenvalue shape; populate eigenvalues and band structures (#462) (#211)

Fix FHI-aims SCF eigenvalue shape (Hartree units, real spin_channel, one converged section per output); populate both eigenvalues and band structures

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31805025370 develop Fix FHI-aims SCF eigenvalue shape; populate eigenvalues and band structures (#462) (#211) Fix FHI-aims SCF eigenvalue shape (Hartree units, real spin_channel, one converged section per output); populate both eigenvalues and band structures push web-flow github
77.4
31512334492 develop Consolidate doscar parser (#208) * Consolidate doscar parser * Address review comments * Fix commit * Fix dos handling * Clip negative dos * Emit malformed dos error * Fix filepath push web-flow github
77.38
31496360717 develop Remove special handling of electronic dos and bs (#207) push GitHub github
77.28
31493983314 develop Adopt split SCF density-convergence quantities in exciting/fhiaims (#210) Map exciting and fhiaims `SCFSteps.delta_density_rms` to `delta_charge_abs` (both emit a coulomb-tagged charge residual), and switch exciting's SCF charge-convergence targe... push web-flow github
76.73
31099991482 develop rm file (#205) push web-flow github
76.73
30922399797 develop Add scf annotation (#181) * Add SCF convergence criteria mapping for FHI-aims Add SelfConsistency annotation using multi-mapper pattern to extract convergence criteria (energy, density, eigenvalues) as separate instances alongside KSpace in DFT.... push web-flow github
76.73
30807241402 develop Update phonopy to v3 (#203) push web-flow github
76.74
30635095854 develop Parse the VASP DFT exchange-correlation functional and Jacob's ladder (#196) push GitHub github
76.76
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 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 web-flow github
75.89
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