add outcar tests

materialsproject · Sep 6, 2022 · 1911784 · 1911784
1 parent 350f992
commit 1911784
Showing 1 changed file with 28 additions and 0 deletions.
diff --git a/pymatgen/io/vasp/tests/test_outputs.py b/pymatgen/io/vasp/tests/test_outputs.py
@@ -1543,6 +1543,34 @@ def test_energies(self):
         self.assertAlmostEqual(o.final_energy_wo_entrp, -15.83863167)
         self.assertAlmostEqual(o.final_fr_energy, -15.92115453)
 
+    def test_read_table_pattern(self):
+        outcar = Outcar(self.TEST_FILES_DIR / "OUTCAR")
+
+        header_pattern = r"\(the norm of the test charge is\s+[\.\-\d]+\)"
+        table_pattern = r"((?:\s+\d+\s*[\.\-\d]+)+)"
+        footer_pattern = r"\s+E-fermi :"
+
+        pots = outcar.read_table_pattern(header_pattern, table_pattern, footer_pattern, last_one_only=True)
+        ref_last = [
+            ["       1 -26.0704       2 -45.5046       3 -45.5046       4 -72.9539       5 -73.0621"],
+            ["       6 -72.9539       7 -73.0621"],
+        ]
+        self.assertEqual(pots, ref_last)
+
+        pots = outcar.read_table_pattern(
+            header_pattern, table_pattern, footer_pattern, last_one_only=False, first_one_only=True
+        )
+        ref_first = [
+            ["       1 -26.1149       2 -45.5359       3 -45.5359       4 -72.9831       5 -73.1068"],
+            ["       6 -72.9831       7 -73.1068"],
+        ]
+        self.assertEqual(pots, ref_first)
+
+        with self.assertRaises(ValueError):
+            outcar.read_table_pattern(
+                header_pattern, table_pattern, footer_pattern, last_one_only=True, first_one_only=True
+            )
+
 
 class BSVasprunTest(PymatgenTest):
     _multiprocess_shared_ = True