diff --git a/pysisyphus/helpers.py b/pysisyphus/helpers.py index af7d96ebe..1f0761032 100644 --- a/pysisyphus/helpers.py +++ b/pysisyphus/helpers.py @@ -51,6 +51,8 @@ def geom_from_xyz_file(xyz_fn, coord_type="cart", **coord_kwargs): kwargs.update(coord_kwargs) xyz_fn = str(xyz_fn) atoms, coords, comment = parse_xyz_file(xyz_fn, with_comment=True) + # Normally, xyz files are in Angstrom. If "IN_BOHR" is present + # in the comment, we interpret this file as in bohr. if "IN_BOHR" not in comment.split(): coords *= ANG2BOHR geom = Geometry(