Automatic Py27 merge for testing

materialsproject · Oct 28, 2016 · 4925bb6 · 4925bb6
2 parents 0b95ad9 + 1290b1e
commit 4925bb6
Show file tree

Hide file tree

Showing 3 changed files with 18 additions and 30 deletions.
diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
@@ -1023,11 +1023,9 @@ class MVLSlabSet(MPRelaxSet):
         **kwargs:
             Other kwargs supported by :class:`DictSet`.
     """
-    def __init__(self, structure, gpu=False, k_product=50, bulk=False,
-                 **kwargs):
+    def __init__(self, structure, k_product=50, bulk=False, **kwargs):
         super(MVLSlabSet, self).__init__(structure, **kwargs)
         self.structure = structure
-        self.gpu = gpu
         self.k_product = k_product
         self.bulk = bulk
         self.kwargs = kwargs
@@ -1064,27 +1062,17 @@ def kpoints(self):
 
     @property
     def incar(self):
-        incar = super(MVLSlabSet, self).incar
-
-        incar.update({"EDIFF": 1e-6, "EDIFFG": -0.01, "ENCUT": 400,
-                      "ISMEAR": 0, "SIGMA": 0.05, "ISIF": 3})
-
+        settings = self.config_dict["INCAR"]
+        settings.update({"EDIFF": 1e-6, "EDIFFG": -0.01, "ENCUT": 400,
+                         "ISMEAR": 0, "SIGMA": 0.05, "ISIF": 3})
         if not self.bulk:
-            incar["ISIF"] = 2
-            incar["AMIN"] = 0.01
-            incar["AMIX"] = 0.2
-            incar["BMIX"] = 0.001
-            incar["NELMIN"] = 8
-
-        if self.gpu:
-            # Sets KPAR to allow for the use of VASP-gpu
-            if "KPAR" not in incar:
-                # KPAR setting of 1 is the safest setting,
-                # but for optimal performance, we normally
-                # use the square root of the number of KPOINTS
-                incar["KPAR"] = 1
-            if "NPAR" in incar:
-                del incar["NPAR"]
+            settings["ISIF"] = 2
+            settings["AMIN"] = 0.01
+            settings["AMIX"] = 0.2
+            settings["BMIX"] = 0.001
+            settings["NELMIN"] = 8
+
+        incar = super(MVLSlabSet, self).incar
 
         # To get input sets, the input structure has to has the same number
         # of required parameters as a Structure object (ie. 4). Slab

diff --git a/pymatgen/io/vasp/tests/test_sets.py b/pymatgen/io/vasp/tests/test_sets.py
@@ -455,24 +455,24 @@ def setUp(self):
 
         vis_bulk = MVLSlabSet(self.bulk, bulk=True)
         vis = MVLSlabSet(self.slab)
-        vis_bulk_gpu = MVLSlabSet(self.bulk, bulk=True, gpu=True)
 
         self.d_bulk = vis_bulk.all_input
         self.d_slab = vis.all_input
-        self.d_bulk_gpu = vis_bulk_gpu.all_input
+
+    def test_user_incar_settings(self):
+        # Make sure user incar settings properly override AMIX.
+        si = self.get_structure('Si')
+        vis = MVLSlabSet(si, user_incar_settings={"AMIX": 0.1})
+        self.assertEqual(vis.incar["AMIX"], 0.1)
 
     def test_bulk(self):
 
         incar_bulk = self.d_bulk["INCAR"]
-        incar_bulk_gpu = self.d_bulk_gpu["INCAR"]
         poscar_bulk = self.d_bulk["POSCAR"]
 
         self.assertEqual(incar_bulk["ISIF"], 3)
         self.assertEqual(poscar_bulk.structure.formula,
                          self.bulk.formula)
-        # Test VASP-gpu compatibility
-        self.assertEqual(incar_bulk_gpu["KPAR"], 1)
-        self.assertTrue("NPAR" not in incar_bulk_gpu.keys())
 
     def test_slab(self):
 

diff --git a/requirements.txt b/requirements.txt
@@ -8,4 +8,4 @@ tabulate==0.7.5
 enum34==1.1.6; python_version < '3.5'
 matplotlib==1.5.3
 palettable==2.1.1
-spglib==1.9.7.1
+spglib==1.9.7.9