chore: add test for atom_params rep

lamalab-org · Mar 3, 2024 · daca3fc · daca3fc
1 parent eeac137
commit daca3fc
Showing 1 changed file with 13 additions and 0 deletions.
diff --git a/tests/test_get_atom_params.py b/tests/test_get_atom_params.py
@@ -0,0 +1,13 @@
+from xtal2txt.core import TextRep
+import os
+
+THIS_DIR = os.path.dirname(os.path.abspath(__file__))
+
+srtio3_p1 = TextRep.from_input(os.path.join(THIS_DIR, "data", "SrTiO3_p1.cif"))
+
+
+def test_get_atom_params() -> None: 
+    expected_wo_params = "Sr Ti O O O"
+    expected_w_params = "Sr Ti O O O 90 90 90 3.91 3.91 3.91"
+    assert srtio3_p1.get_atom_params() == expected_wo_params
+    assert srtio3_p1.get_atom_params(lattice_params=True) == expected_w_params