From b37d20e04d41f334905b1ad0139992a94570cdc4 Mon Sep 17 00:00:00 2001
From: Greg Jones <gh.jones@ufl.edu>
Date: Fri, 16 Feb 2024 12:58:14 -0500
Subject: [PATCH] Try something simpler for bohr coordinate input, akin to
 OpenMolcas

---
 pysisyphus/Geometry.py | 12 ++++++------
 pysisyphus/helpers.py  |  6 +-----
 2 files changed, 7 insertions(+), 11 deletions(-)

diff --git a/pysisyphus/Geometry.py b/pysisyphus/Geometry.py
index 9a0df0343e..79eff2daac 100644
--- a/pysisyphus/Geometry.py
+++ b/pysisyphus/Geometry.py
@@ -258,12 +258,12 @@ def __init__(
         ), f"'freeze_atoms' must all be >= 0 and < {len(self.atoms)}!"
 
         # Disallow any coord_kwargs with coord_type == 'cart'
-        # if (coord_type == "cart") and not (coord_kwargs is None or coord_kwargs == {}):
-        #     print(
-        #         "coord_type is set to 'cart' but coord_kwargs were given. "
-        #         "This is probably not intended. Exiting!"
-        #     )
-        #     sys.exit()
+        if (coord_type == "cart") and not (coord_kwargs is None or coord_kwargs == {}):
+            print(
+                "coord_type is set to 'cart' but coord_kwargs were given. "
+                "This is probably not intended. Exiting!"
+            )
+            sys.exit()
 
         # Coordinate systems are handled below
         coord_class = self.coord_types[self.coord_type]
diff --git a/pysisyphus/helpers.py b/pysisyphus/helpers.py
index 2663018efa..35ec7f9967 100644
--- a/pysisyphus/helpers.py
+++ b/pysisyphus/helpers.py
@@ -51,11 +51,7 @@ 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)
-    if 'bohr' in coord_kwargs:
-        bohr = coord_kwargs.pop('bohr')
-        if not bohr:
-            coords *= ANG2BOHR
-    else:
+    if 'bohr' not in comment.lower():
         coords *= ANG2BOHR
     geom = Geometry(
         atoms,