Drift in Outcar (#858)

* test for drift parsing * parse drift in OUTCAR
materialsproject · Oct 4, 2017 · 37b6db4 · 37b6db4
1 parent 16a0320
commit 37b6db4
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diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py
@@ -1491,6 +1491,11 @@ def __init__(self, filename):
         self.final_energy = total_energy
         self.data = {}
 
+        # Read the drift:
+        self.read_pattern({"drift":"total drift:\s+(\S+)\s+(\S+)\s+(\S+)"},
+                          terminate_on_match=False,
+                          postprocess=float)
+
         # Check if calculation is spin polarized
         self.spin = False
         self.read_pattern({'spin': 'ISPIN  =      2'})

diff --git a/pymatgen/io/vasp/tests/test_outputs.py b/pymatgen/io/vasp/tests/test_outputs.py
@@ -687,6 +687,17 @@ def test_read_fermi_contact_shift(self):
         self.assertAlmostEqual(outcar.data["fermi_contact_shift"][u'th'][0][0], -0.052)
         self.assertAlmostEqual(outcar.data["fermi_contact_shift"][u'dh'][0][0], 0.0)
 
+    def test_drift(self):
+        outcar = Outcar(os.path.join(test_dir, "OUTCAR"))
+        self.assertEqual(len(outcar.data['drift']),5)
+        self.assertAlmostEqual(np.sum(outcar.data['drift']),0)
+
+        outcar = Outcar(os.path.join(test_dir, "OUTCAR.CL"))
+        self.assertEqual(len(outcar.data['drift']), 79)
+        self.assertAlmostEqual(np.sum(outcar.data['drift']),  0.448010)
+
+
+
 
 class BSVasprunTest(unittest.TestCase):