def test_correct(self):
shutil.copy("INCAR", "INCAR.orig")
h = DriftErrorHandler(max_drift=0.0001,enaug_multiply=2)
h.check()
d = h.correct()
incar = Incar.from_file("INCAR")
self.assertTrue(incar.get("ADDGRID",False))
d = h.correct()
incar = Incar.from_file("INCAR")
self.assertEqual(incar.get("PREC"),"High")
self.assertEqual(incar.get("ENAUG",0),incar.get("ENCUT",2)*2)
clean_dir()
shutil.move("INCAR.orig", "INCAR")
def test_correct(self):
shutil.copy("INCAR", "INCAR.orig")
h = DriftErrorHandler(max_drift=0.0001,enaug_multiply=2)
h.check()
d = h.correct()
incar = Incar.from_file("INCAR")
self.assertTrue(incar.get("ADDGRID",False))
d = h.correct()
incar = Incar.from_file("INCAR")
self.assertEqual(incar.get("PREC"),"High")
self.assertEqual(incar.get("ENAUG",0),incar.get("ENCUT",2)*2)
clean_dir()
shutil.move("INCAR.orig", "INCAR")
def test_check(self):
shutil.copy("INCAR", "INCAR.orig")
h = DriftErrorHandler(max_drift=0.05, to_average=11)
self.assertFalse(h.check())
h = DriftErrorHandler(max_drift=0.05)
self.assertFalse(h.check())
h = DriftErrorHandler(max_drift=0.0001)
self.assertFalse(h.check())
incar = Incar.from_file("INCAR")
incar["EDIFFG"] = -0.01
incar.write_file("INCAR")
h = DriftErrorHandler(max_drift=0.0001)
self.assertTrue(h.check())
h = DriftErrorHandler()
h.check()
self.assertEqual(h.max_drift,0.01)
clean_dir()
shutil.move("INCAR.orig", "INCAR")
def test_check(self):
shutil.copy("INCAR", "INCAR.orig")
h = DriftErrorHandler(max_drift=0.05, to_average=11)
self.assertFalse(h.check())
h = DriftErrorHandler(max_drift=0.05)
self.assertFalse(h.check())
h = DriftErrorHandler(max_drift=0.0001)
self.assertFalse(h.check())
incar = Incar.from_file("INCAR")
incar["EDIFFG"] = -0.01
incar.write_file("INCAR")
h = DriftErrorHandler(max_drift=0.0001)
self.assertTrue(h.check())
h = DriftErrorHandler()
h.check()
self.assertEqual(h.max_drift,0.01)
clean_dir()
shutil.move("INCAR.orig", "INCAR")