add calorine to dependencies

naik-aakash · Dec 8, 2024 · 12a8ad6 · 12a8ad6
1 parent b79719d
commit 12a8ad6
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -26,6 +26,7 @@ dependencies = [
      "pymatgen>=2024.9.17.1",
      "atomate2[strict]>=0.0.18",
      "ase==3.23.0",
+     "calorine>=3.0",
      "matgl==1.1.3",
      "mace-torch==0.3.8",
      "numpy==1.26.4",
@@ -65,6 +66,7 @@ docs = [
 strict = [
      "pymatgen==2024.10.3", #?
      "atomate2[strict]==0.0.18",
+     "calorine==3.0",
      "matgl==1.1.3",
      "quippy-ase==0.9.14; python_version < '3.12'",
      "torch==2.2.1",