fix coord file writing

Signed-off-by: Marcel Müller <[email protected]>
grimme-lab · Jan 30, 2025 · 70537d6 · 70537d6
1 parent 62176ba
commit 70537d6
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/test/test_molecules/test_molecule.py b/test/test_molecules/test_molecule.py
@@ -255,8 +255,8 @@ def test_write_coord_to_file(tmp_path):
     mol.xyz = np.array([[0.0, 0.0, 0.0], [1.0, 0.0, 0.0]])
 
     expected_content = """$coord
-0.0000000 0.0000000 0.0000000 H
-1.8897261 0.0000000 0.0000000 F
+0.00000000000000 0.00000000000000 0.00000000000000 H
+1.88972612590778 0.00000000000000 0.00000000000000 F
 $end
 """