test err msg in TestBVAnalyzer.test_get_valences()

materialsproject · Aug 5, 2023 · 294f033 · 294f033
1 parent 546b690
commit 294f033
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Showing 2 changed files with 10 additions and 5 deletions.
diff --git a/tests/analysis/test_bond_valence.py b/tests/analysis/test_bond_valence.py
@@ -2,6 +2,7 @@
 
 import os
 
+import pytest
 from pytest import approx
 
 from pymatgen.analysis.bond_valence import BVAnalyzer, calculate_bv_sum, calculate_bv_sum_unordered
@@ -15,7 +16,7 @@ class TestBVAnalyzer(PymatgenTest):
     def setUp(self):
         self.analyzer = BVAnalyzer()
 
-    def test_get_valence(self):
+    def test_get_valences(self):
         struct = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "LiMn2O4.json"))
         ans = [1, 1, 3, 3, 4, 4, -2, -2, -2, -2, -2, -2, -2, -2]
         assert self.analyzer.get_valences(struct) == ans
@@ -31,11 +32,15 @@ def test_get_valence(self):
         struct = self.get_structure("NaFePO4")
         assert self.analyzer.get_valences(struct) == ans
 
+        # trigger ValueError Structure contains elements not in set of BV parameters
+        with pytest.raises(ValueError, match="Structure contains elements not in set of BV parameters: {Element Xe}"):
+            self.analyzer.get_valences(self.get_structure("Li10GeP2S12").replace_species({"Li": "Xe"}, in_place=False))
+
     def test_get_oxi_state_structure(self):
         struct = Structure.from_file(os.path.join(PymatgenTest.TEST_FILES_DIR, "LiMn2O4.json"))
-        news = self.analyzer.get_oxi_state_decorated_structure(struct)
-        assert Species("Mn", 3) in news.composition.elements
-        assert Species("Mn", 4) in news.composition.elements
+        oxi_struct = self.analyzer.get_oxi_state_decorated_structure(struct)
+        assert Species("Mn", 3) in oxi_struct.composition.elements
+        assert Species("Mn", 4) in oxi_struct.composition.elements
 
 
 class TestBondValenceSum(PymatgenTest):

diff --git a/tests/files/.pytest-split-durations b/tests/files/.pytest-split-durations
@@ -219,7 +219,7 @@
     "tests/analysis/test_bond_dissociation.py::TestBondDissociation::test_pc_neutral_pcm_65": 0.0004544589319266379,
     "tests/analysis/test_bond_dissociation.py::TestBondDissociation::test_tfsi_neg_no_pcm": 0.0004278330015949905,
     "tests/analysis/test_bond_valence.py::TestBVAnalyzer::test_get_oxi_state_structure": 0.005586749990470707,
-    "tests/analysis/test_bond_valence.py::TestBVAnalyzer::test_get_valence": 0.05632162501569837,
+    "tests/analysis/test_bond_valence.py::TestBVAnalyzer::test_get_valences": 0.05632162501569837,
     "tests/analysis/test_bond_valence.py::TestBondValenceSum::test_calculate_bv_sum": 0.0013919160119257867,
     "tests/analysis/test_bond_valence.py::TestBondValenceSum::test_calculate_bv_sum_unordered": 0.0008953339420258999,
     "tests/analysis/test_chempot_diagram.py::TestChemicalPotentialDiagram::test_border_hyperplanes": 0.07804387499345466,