Merge pull request #1 from hrushikesh-s/hiphive_trial

merging hiphive_trial into hiphive
hrushikesh-s · Mar 1, 2024 · 3c877d9 · 3c877d9
2 parents 30940f5 + 4851a45
commit 3c877d9
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Showing 9 changed files with 2,392 additions and 552 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -51,6 +51,9 @@ forcefields = [
     "matgl>=0.9.0",
     "quippy-ase>=0.9.14",
 ]
+anharmonicphonons = [
+	"phono3py",
+	"ase>=3.22.1",]
 docs = [
     "FireWorks==2.0.3",
     "autodoc_pydantic==2.0.1",
@@ -92,7 +95,7 @@ strict = [
     "quippy-ase==0.9.14",
     "seekpath==2.1.0",
     "typing-extensions==4.10.0",
-    "python-ulid==2.2.0"
+    "python-ulid==2.2.0",
     "phono3py==2.5.1"
 ]
 

diff --git a/src/atomate2/common/flows/hiphive.py b/src/atomate2/common/flows/hiphive.py