Merge branch 'main' of github.com:Quantum-Accelerators/quacc

src/quacc/recipes/common/phonons.py

@@ -7,7 +7,7 @@
 
 from monty.dev import requires
 
-from quacc import flow, job, subflow
+from quacc import job, subflow
 from quacc.atoms.phonons import get_phonopy, phonopy_atoms_to_ase_atoms
 from quacc.runners.phonons import run_phonopy
 from quacc.schemas.phonons import summarize_phonopy
@@ -23,11 +23,11 @@
     from quacc.schemas._aliases.phonons import PhononSchema
 
 
-@flow
+@subflow
 @requires(
     has_deps, "Phonopy and seekpath must be installed. Run `pip install quacc[phonons]`"
 )
-def phonon_flow(
+def phonon_subflow(
     atoms: Atoms,
     force_job: Job,
     relax_job: Job | None = None,
@@ -80,19 +80,20 @@ def phonon_flow(
         Dictionary of results from [quacc.schemas.phonons.summarize_phonopy][]
     """
 
+    phonon = get_phonopy(
+        atoms,
+        min_lengths=min_lengths,
+        supercell_matrix=supercell_matrix,
+        symprec=symprec,
+        displacement=displacement,
+        phonopy_kwargs=phonopy_kwargs,
+    )
+    supercells = [
+        phonopy_atoms_to_ase_atoms(s) for s in phonon.supercells_with_displacements
+    ]
+
     @subflow
-    def _get_forces_subflow(atoms: Atoms) -> list[dict]:
-        phonon = get_phonopy(
-            atoms,
-            min_lengths=min_lengths,
-            supercell_matrix=supercell_matrix,
-            symprec=symprec,
-            displacement=displacement,
-            phonopy_kwargs=phonopy_kwargs,
-        )
-        supercells = [
-            phonopy_atoms_to_ase_atoms(s) for s in phonon.supercells_with_displacements
-        ]
+    def _get_forces_subflow(supercells: list[Atoms]) -> list[dict]:
         return [
             force_job(supercell) for supercell in supercells if supercell is not None
         ]
@@ -109,18 +110,20 @@ def _thermo_job(atoms: Atoms, force_job_results: list[dict]) -> PhononSchema:
         )
         parameters = force_job_results[-1].get("parameters")
         forces = [output["results"]["forces"] for output in force_job_results]
-        phonon = run_phonopy(phonon, forces, t_step=t_step, t_min=t_min, t_max=t_max)
+        phonon_results = run_phonopy(
+            phonon, forces, t_step=t_step, t_min=t_min, t_max=t_max
+        )
 
         return summarize_phonopy(
             phonon,
             atoms,
-            phonon.directory,
+            phonon_results.directory,
             parameters=parameters,
             additional_fields=additional_fields,
         )
 
     if relax_job is not None:
         atoms = relax_job(atoms)["atoms"]
 
-    force_job_results = _get_forces_subflow(atoms)
+    force_job_results = _get_forces_subflow(supercells)
     return _thermo_job(atoms, force_job_results)

src/quacc/recipes/emt/phonons.py

@@ -5,7 +5,7 @@
 from typing import TYPE_CHECKING
 
 from quacc import flow
-from quacc.recipes.common.phonons import phonon_flow as common_phonon_flow
+from quacc.recipes.common.phonons import phonon_subflow
 from quacc.recipes.emt.core import relax_job, static_job
 from quacc.utils.dicts import recursive_dict_merge
 from quacc.wflow_tools.customizers import customize_funcs
@@ -93,7 +93,7 @@ def phonon_flow(
         decorators=job_decorators,
     )
 
-    return common_phonon_flow(
+    return phonon_subflow(
         atoms,
         static_job_,
         relax_job=relax_job_ if run_relax else None,

src/quacc/recipes/mlp/phonons.py

@@ -8,7 +8,7 @@
 from monty.dev import requires
 
 from quacc import flow
-from quacc.recipes.common.phonons import phonon_flow as common_phonon_flow
+from quacc.recipes.common.phonons import phonon_subflow
 from quacc.recipes.mlp.core import relax_job, static_job
 from quacc.utils.dicts import recursive_dict_merge
 from quacc.wflow_tools.customizers import customize_funcs
@@ -106,7 +106,7 @@ def phonon_flow(
         decorators=job_decorators,
     )
 
-    return common_phonon_flow(
+    return phonon_subflow(
         atoms,
         static_job_,
         relax_job=relax_job_ if run_relax else None,

src/quacc/recipes/tblite/phonons.py

@@ -8,7 +8,7 @@
 from monty.dev import requires
 
 from quacc import flow
-from quacc.recipes.common.phonons import phonon_flow as common_phonon_flow
+from quacc.recipes.common.phonons import phonon_subflow
 from quacc.recipes.tblite.core import relax_job, static_job
 from quacc.utils.dicts import recursive_dict_merge
 from quacc.wflow_tools.customizers import customize_funcs
@@ -106,7 +106,7 @@ def phonon_flow(
         decorators=job_decorators,
     )
 
-    return common_phonon_flow(
+    return phonon_subflow(
         atoms,
         static_job_,
         relax_job=relax_job_ if run_relax else None,