Conversation
…ict CSV filter, drop verbose cell/positions
alinzh
marked this pull request as draft
August 5, 2026 08:23
Collaborator
Author
|
Still in progress (phonon calcs are needed, but they are missing) |
alinzh
added a commit
that referenced
this pull request
Aug 30, 2026
… integration Merge CRYSTAL phonon parsing from PR #18 with FLEUR phonon WorkChain enrichment and thermodynamic integration (ZPE, F, S, Cv) from ab_initio_calculations.phonon_thermo. CRYSTAL (from PR #18): - crystal_parser/properties/phonon.py: parse phonon frequencies from OUTPUT MODES block, PHONON.DAT, FREQ.DAT - _enrich_crystal_extras: has_phonons, phonon_freq_min/max/mean/std, phonon_n_imag, phonon_modes_count - determine_calc_type_summary: phonon/transport/elastic/electron types - --calc-type, --max-duration, --skip-displacement CLI flags FLEUR (new): - phonon_utils.py: extract frequencies from PhonopyFleurWorkChain via phonopy force_constants, integrate via custom/phonopy/ase methods - _enrich_phonon_data: enrich phonon CalcJobs by walking provenance to parent PhonopyFleurWorkChain - n_imaginary, zpe_kjmol, f_at_t_kjmol, s_at_t_jkmol, cv_at_t_jkmol, phonon_n_qpoints, phonon_n_bands, t_eval columns - dft-report-phonons CLI: standalone phonon table with PR, SG, Pearson, formula, cell params, cost, thermodynamic properties - --phonon-t-eval, --phonon-method CLI flags Shared: - structures.py: get_space_group_robust, nullify_right_angles - _pearson_from_attrs: Pearson symbol filling in _enrich_with_structure_fast - resolve_provider_and_rate (Vultr+Hetzner) replaces get_cloud_rate/get_cost in AiiDA-DB pipeline - ab_initio_calculations dependency for phonon_thermo integration
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Work in progress. CRYSTAL phonon parsing and AiiDA reporting enrichment are functional; FLEUR phonon parsing is not yet implemented (fleur_parser/phonon.py is a graceful no-op pending representative test data)