Fix: MatdynParser parsing logic for phonon frequencies with k-point weights#1228
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ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
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Fix: MatdynParser parsing logic for phonon frequencies with k-point weights#1228ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
ValkScripter wants to merge 1 commit intoaiidateam:mainfrom
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…weights and attached frequencies Main changes in `src/aiida_quantumespresso/parsers/matdyn.py`: - Rewrote `parse_raw_matdyn_phonon_file()` function with improved regex-based parsing for robustness - Added support for k-point weights in the phonon frequencies file - Enhanced handling of malformed frequencies with attached minus signs (e.g., `-148.70828-124.2696`) - Improved error messages and validation for file format consistency Supporting changes: - Added test fixtures for k-point weights and attached frequencies cases - Extended test suite with `test_matdyn_k_weights()` and `test_matdyn_k_weights_attached()` - Updated regression data for all matdyn parser tests - Refactored test helpers to support variable mesh parameters
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Many thanks @ValkScripter ! Is this PR also backward compatible with QE versions < 7.5 ? |
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@pietrodelugas does an xml output for matdyn.x exist? |
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This pull request fixes #1227 and improves the robustness and flexibility of the phonon frequencies parsing logic, allowing it to handle files with k-point weights and poorly formatted frequency lines (such as attached minus signs as before but with RE):
parse_raw_matdyn_phonon_fileto use regular expressions to robustly parse k-point and frequency blocks, including cases with attached minus signs and k-point weights.test_matdyn_k_weightsandtest_matdyn_k_weights_attached) to verify the parser correctly handles phonon frequencies files that include k-point weights and cases with attached minus signs in frequency values with more than only one k-point to check that different k-points are read correctly and that no gradual shift in phonon frequencies happens.