Python MVLElasticInputSet Beispiele

Beispiel #1

class MVLVaspInputSetTest(PymatgenTest):
    def setUp(self):
        self.mvlparam = MVLElasticInputSet()

    def test_get_incar(self):
        incar = self.mvlparam.get_incar(self.get_structure("Graphite"))
        self.assertEqual(incar["IBRION"], 6)
        self.assertEqual(incar["NFREE"], 2)
        self.assertEqual(incar["POTIM"], 0.015)
        self.assertNotIn("NPAR", incar)

Beispiel #2

Datei: test_sets.py Projekt: AtlasL/pymatgen

class MVLVaspInputSetTest(PymatgenTest):

    def setUp(self):
        self.mvlparam = MVLElasticInputSet()

    def test_get_incar(self):
        incar = self.mvlparam.get_incar(self.get_structure("Graphite"))
        self.assertEqual(incar["IBRION"], 6)
        self.assertEqual(incar["NFREE"], 2)
        self.assertEqual(incar["POTIM"], 0.015)
        self.assertNotIn("NPAR", incar)

Beispiel #3

Datei: test_sets.py Projekt: AtlasL/pymatgen

 def setUp(self):
     self.mvlparam = MVLElasticInputSet()

Beispiel #4

 def setUp(self):
     self.mvlparam = MVLElasticInputSet()