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fix(abacus): use --config flag for phonopy 4.1.0 load mode compatibility #120

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Merged
kevinwenminion merged 2 commits into from
Jul 7, 2026
Merged

fix(abacus): use --config flag for phonopy 4.1.0 load mode compatibility #120

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4ad3262
fix(abacus): use --config flag for phonopy 4.1.0 load mode compatibility
Letian88 Jul 3, 2026
cbac2a9
test: update phonon/gruneisen mocks for --config phonopy command
Jul 7, 2026
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2 changes: 1 addition & 1 deletion apex/core/property/Gruneisen.py
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Original file line number Diff line number Diff line change
Expand Up @@ -963,7 +963,7 @@ def _ensure_abacus_volume_outputs(
if not os.path.isfile("FORCE_CONSTANTS"):
raise FileNotFoundError(f"FORCE_CONSTANTS was not created in {helper_dir}")
if not os.path.isfile("mesh.yaml"):
subprocess.check_call(Phonon.phonopy_command("band.conf"), shell=True)
subprocess.check_call(Phonon.phonopy_command("phonopy_disp.yaml --config band.conf"), shell=True)
self._write_band_dat()
finally:
os.chdir(cwd)
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2 changes: 1 addition & 1 deletion apex/core/property/Phonon.py
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Expand Up @@ -622,7 +622,7 @@ def _compute_lower(self, output_file, all_tasks, all_res):
if not os.path.exists("FORCE_SETS"):
raise FileNotFoundError("FORCE_SETS was not created")
print('FORCE_SETS is created')
subprocess.check_call(self.phonopy_command("band.conf"), shell=True)
subprocess.check_call(self.phonopy_command("phonopy_disp.yaml --config band.conf"), shell=True)
self.write_band_dat()

elif self.inter_param["type"] == 'vasp':
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