add tests

pyiron · Apr 22, 2024 · 040836f · 040836f
1 parent 9ea3c99
commit 040836f
Show file tree

Hide file tree

Showing 2 changed files with 10 additions and 3 deletions.
diff --git a/pyiron_atomistics/sphinx/base.py b/pyiron_atomistics/sphinx/base.py
@@ -183,7 +183,7 @@ def id_pyi_to_spx(self):
     def id_spx_to_pyi(self):
         if self.structure is None:
             raise ValueError("Structure not set")
-        return np.argsort(id_pyi_to_spx)
+        return np.argsort(self.id_pyi_to_spx)
 
     @property
     def plane_wave_cutoff(self):

diff --git a/tests/sphinx/test_base.py b/tests/sphinx/test_base.py
@@ -109,8 +109,15 @@ def tearDownClass(cls):
         )
 
     def test_id_pyi_to_spx(self):
-        self.assertEqual(len(self.sphinx.id_pyi_to_spx), len(self.sphinx.structure))
-        self.assertEqual(len(self.sphinx.id_spx_to_pyi), len(self.sphinx.structure))
+        spx = self.project.create_job("Sphinx", "check_order")
+        elements = ["Fe", "C", "Ni", "Fe"]
+        x = np.random.random((len(elements), 3))
+        c = np.eye(3)
+        spx.structure = Atoms(elements=elements, positions=x, cell=c)
+        self.assertTrue(np.all(spx.id_spx_to_pyi == [1, 0, 3, 2]))
+        self.assertTrue(
+            np.all(spx.id_pyi_to_spx[spx.id_spx_to_pyi] == np.arange(len(elements)))
+        )
 
     def test_potential(self):
         self.assertEqual(['Fe_GGA'], self.sphinx.list_potentials())