fix(abacus): use --config flag for phonopy 4.1.0 load mode compatibility#120
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phonopy 4.1.0 ignores positional conf file arguments when in 'load mode' (triggered by phonopy_disp.yaml). This caused band.yaml/mesh.yaml to not be generated during the Post step for ABACUS phonon and gruneisen properties. Fix: pass band.conf explicitly via --config flag, which phonopy 4.1.0 correctly reads as a configuration file even in load mode. Tested with Cu FCC (ABACUS DFT, 2x2x2 supercell): - phonon: band.yaml + band.dat + mesh.yaml generated successfully - gruneisen: FORCE_CONSTANTS + mesh.yaml (3 volumes) generated successfully
kevinwenminion
approved these changes
Jul 7, 2026
Align unit tests with the phonopy 4.1.0 load-mode fix that passes band.conf via --config instead of a positional argument. Co-authored-by: Cursor <cursoragent@cursor.com>
kevinwenminion
approved these changes
Jul 7, 2026
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #120 +/- ##
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Coverage 71.94% 71.94%
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Files 103 103
Lines 21279 21279
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phonopy 4.1.0 ignores positional conf file arguments when in 'load mode' (triggered by phonopy_disp.yaml). This caused band.yaml/mesh.yaml to not be generated during the Post step for ABACUS phonon and gruneisen properties.
Fix: pass band.conf explicitly via --config flag, which phonopy 4.1.0 correctly reads as a configuration file even in load mode.
Tested with Cu FCC (ABACUS DFT, 2x2x2 supercell):