bring back DLSVolumePredictor unit test on small cells. The only way …

…to bring this test <5 seconds is to reduce distance cutoff on small cells, which produces the same results in much less time.
materialsproject · Sep 18, 2018 · f8463f2 · f8463f2
1 parent a41f292
commit f8463f2
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/pymatgen/analysis/structure_prediction/tests/test_volume_predictor.py b/pymatgen/analysis/structure_prediction/tests/test_volume_predictor.py
@@ -89,6 +89,7 @@ class DLSVolumePredictorTest(PymatgenTest):
 
     def test_predict(self):
         p = DLSVolumePredictor()
+        p_fast = DLSVolumePredictor(cutoff=0.0)  # for speed on compressed cells
 
         fen = Structure.from_file(os.path.join(dir_path, "FeN_mp-6988.cif"))
         self.assertAlmostEqual(p.predict(fen), 18.2252568873)
@@ -100,8 +101,8 @@ def test_predict(self):
         lfpo = PymatgenTest.get_structure("LiFePO4")
         lfpo.scale_lattice(10.1)
         self.assertAlmostEqual(p.predict(lfpo), 291.62094410192924)
-        # lfpo.scale_lattice(0.2)
-        # self.assertAlmostEqual(p.predict(lfpo), 291.62094410192924)
+        lfpo.scale_lattice(0.2)
+        self.assertAlmostEqual(p_fast.predict(lfpo), 291.62094410192924)
         lmpo = PymatgenTest.get_structure("LiFePO4")
         lmpo.replace_species({"Fe": "Mn"})
         self.assertAlmostEqual(p.predict(lmpo), 290.795329052)