Commit 4ad3262
committed
fix(abacus): use --config flag for phonopy 4.1.0 load mode compatibility
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 successfully1 parent 0b4bdba commit 4ad3262
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