Merge branch 'hiphive' into hiphive_trial

hrushikesh-s · Mar 1, 2024 · 4851a45 · 4851a45
2 parents 3b93a06 + 30940f5
commit 4851a45
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diff --git a/src/atomate2/common/jobs/phonons.py b/src/atomate2/common/jobs/phonons.py
@@ -321,6 +321,7 @@ def run_phonon_displacements(
         outputs["uuids"] = [phonon_job.output.uuid] * len(displacements)
         outputs["dirs"] = [phonon_job.output.dir_name] * len(displacements)
         outputs["forces"] = phonon_job.output.output.all_forces
+        outputs["structure"].append(phonon_job.output.output.structure)
     else:
         for idx, displacement in enumerate(displacements):
             if prev_dir is not None:

diff --git a/src/atomate2/vasp/flows/hiphive.py b/src/atomate2/vasp/flows/hiphive.py
@@ -110,4 +110,3 @@ def prev_calc_dir_argname(self) -> str:
         calculations are performed for each ordering (relax -> static)
         """
         return "prev_dir"
-
Original file line number	Diff line number	Diff line change
Expand Up		@@ -110,4 +110,3 @@ def prev_calc_dir_argname(self) -> str:
		calculations are performed for each ordering (relax -> static)
		"""
		return "prev_dir"