revert pymatgen update for openff

esoteric-ephemera · esoteric-ephemera · commit dffba1a64983 · 2025-04-23T16:44:13.000-07:00
diff --git a/pyproject.toml b/pyproject.toml
@@ -121,7 +121,7 @@ strict-openff = [
     "monty==2025.3.3",
     "openmm-mdanalysis-reporter==0.1.0",
     "openmm==8.1.1",
-    "pymatgen==2025.4.20", # TODO: open ff is extremely sensitive to pymatgen version
+    "pymatgen==2024.11.13", # TODO: open ff is extremely sensitive to pymatgen version
     "mdanalysis==2.9.0"
 ]
 strict-forcefields = [

Original file line number	Diff line number	Diff line change
`@@ -121,7 +121,7 @@ strict-openff = [`
`121`	`121`	`"monty==2025.3.3",`
`122`	`122`	`"openmm-mdanalysis-reporter==0.1.0",`
`123`	`123`	`"openmm==8.1.1",`
`124`		`- "pymatgen==2025.4.20", # TODO: open ff is extremely sensitive to pymatgen version`
	`124`	`+ "pymatgen==2024.11.13", # TODO: open ff is extremely sensitive to pymatgen version`
`125`	`125`	`"mdanalysis==2.9.0"`
`126`	`126`	`]`
`127`	`127`	`strict-forcefields = [`