Capitalization can mess this up

benrich37 · benrich37 · commit cdf333b30da2 · 2026-02-23T12:05:42.000-07:00
diff --git a/src/pymatgen/io/jdftx/inputs.py b/src/pymatgen/io/jdftx/inputs.py
@@ -1223,7 +1223,7 @@ def from_jdftxinfile(
         ]
         coords_are_cartesian = False  # is default for JDFTx
         if "coords-type" in jdftxinfile:
-            coords_are_cartesian = jdftxinfile["coords-type"] == "Cartesian"
+            coords_are_cartesian = jdftxinfile["coords-type"].lower() == "cartesian"
         if coords_are_cartesian:
             coords *= bohr_to_ang
             if not _allnone(velocities):

Original file line number	Diff line number	Diff line change
`@@ -1223,7 +1223,7 @@ def from_jdftxinfile(`
`1223`	`1223`	`]`
`1224`	`1224`	`coords_are_cartesian = False # is default for JDFTx`
`1225`	`1225`	`if "coords-type" in jdftxinfile:`
`1226`		`- coords_are_cartesian = jdftxinfile["coords-type"] == "Cartesian"`
	`1226`	`+ coords_are_cartesian = jdftxinfile["coords-type"].lower() == "cartesian"`
`1227`	`1227`	`if coords_are_cartesian:`
`1228`	`1228`	`coords *= bohr_to_ang`
`1229`	`1229`	`if not _allnone(velocities):`