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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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Original file line number Diff line number Diff line change
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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9 changes: 6 additions & 3 deletions tests/test_gruneisen.py
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Original file line number Diff line number Diff line change
Expand Up @@ -408,7 +408,7 @@ def fake_check_call(command, shell):
Path("FORCE_SETS").write_text("fake force sets\n")
elif command == Phonon.phonopy_setup_command("phonopy_disp.yaml --writefc"):
Path("FORCE_CONSTANTS").write_text("fake force constants\n")
elif command == Phonon.phonopy_command("band.conf"):
elif command == Phonon.phonopy_command("phonopy_disp.yaml --config band.conf"):
strain = loadfn("volume.json")["strain"]
if strain < 0:
frequencies = [4.2, 8.4]
Expand Down Expand Up @@ -459,8 +459,11 @@ def fake_run(command, stdout, stderr, text):
]),
3,
)
self.assertEqual(len([cmd for _, cmd in calls if cmd == Phonon.phonopy_command("band.conf")]), 3)
self.assertFalse(any(cmd == "phonopy band.conf --abacus" for _, cmd in calls))
self.assertEqual(
len([cmd for _, cmd in calls if cmd == Phonon.phonopy_command("phonopy_disp.yaml --config band.conf")]),
3,
)
self.assertFalse(any(cmd == "phonopy phonopy_disp.yaml --config band.conf --abacus" for _, cmd in calls))
self.assertTrue((work_dir / "volume.000000" / "mesh.yaml").is_file())
self.assertTrue((work_dir / "volume.000001" / "band.dat").is_file())
self.assertTrue("Temperature(K) SumGammaCv Sign" in ptr)
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6 changes: 3 additions & 3 deletions tests/test_phonon.py
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Original file line number Diff line number Diff line change
Expand Up @@ -340,7 +340,7 @@ def fake_check_call(command, shell):
calls.append(command)
if command.startswith(Phonon.phonopy_setup_command("-f")):
Path("FORCE_SETS").write_text("fake force sets\n")
elif command == Phonon.phonopy_command("band.conf"):
elif command == Phonon.phonopy_command("phonopy_disp.yaml --config band.conf"):
Path("band.yaml").write_text("phonon: []\n")

try:
Expand All @@ -349,8 +349,8 @@ def fake_check_call(command, shell):
patch.object(Phonon, "write_band_dat", side_effect=self._write_band_dat_for_compute):
phonon._compute_lower(str(work_dir / "result.json"), [str(task_dir)], [])
self.assertEqual(calls[0], Phonon.phonopy_setup_command("-f task.0*/OUT.ABACUS/running_scf.log"))
self.assertEqual(calls[1], Phonon.phonopy_command("band.conf"))
self.assertFalse(any("--abacus" in command and command.startswith("phonopy band.conf") for command in calls))
self.assertEqual(calls[1], Phonon.phonopy_command("phonopy_disp.yaml --config band.conf"))
self.assertFalse(any("--abacus" in command and "band.conf" in command for command in calls))
finally:
shutil.rmtree(work_dir, ignore_errors=True)

Expand Down