def testExpectedGeomConstriantsReturned(self):
expAtomicConstraints = geomConstrHelp.AtomicPositionConstraints(
atomicCartConstraints=self._getAllExpectedAtomicGeomConstraints())
expCellConstraints = geomConstrHelp.CellConstraints([True, True, True],
[True, True, True])
expConstraintObj = geomConstrHelp.GeomConstraints(
expAtomicConstraints, expCellConstraints)
actConstraintObj = self.testObjA.getGeomConstraints(self.testCellA)
self.assertEqual(expConstraintObj, actConstraintObj)
def testRaisesWhenOnlyLattParamsFixed(self):
cellConstrs = geomConstr.CellConstraints.initWithNoConstraints()
cellConstrs.lattParamsToFix = [True, True, True]
atomicPosConstraints = geomConstr.AtomicPositionConstraints.initWithNoConstraints(
)
self.testConstrObj = geomConstr.GeomConstraints(
atomicPosConstraints, cellConstrs)
with self.assertRaises(ValueError):
self.runTestFunct()
def testRaisesWhenSomeLattParamsMixOfTrueAndFalse(self):
cellConstrs = geomConstr.CellConstraints.initWithNoConstraints()
cellConstrs.lattParamsToFix = [True, True, False]
cellConstrs.anglesToFix = [True, True, True]
atomicPosConstraints = geomConstr.AtomicPositionConstraints.initWithNoConstraints(
)
self.testConstrObj = geomConstr.GeomConstraints(
atomicPosConstraints, cellConstrs)
with self.assertRaises(ValueError):
self.runTestFunct()
def testFullCellConstraintsPresent(self):
allCellConstraints = [True, True, True]
cellConstraints = geomConstr.CellConstraints(allCellConstraints,
allCellConstraints)
atomicPosConstraints = geomConstr.AtomicPositionConstraints.initWithNoConstraints(
)
self.testConstrObj = geomConstr.GeomConstraints(
atomicPosConstraints, cellConstraints)
expDict = {"runtype": "geo_opt"}
actDict = self.runTestFunct()
self.assertEqual(expDict, actDict)
def createTestObjs(self):
self.cellConstrA = geomConstraints.CellConstraints(
self.anglesToFix, self.lattParamsToFix)
self.atomicPosConstraints = mock.Mock()
self.testObjA = geomConstraints.GeomConstraints(
self.atomicPosConstraints, self.cellConstrA)
def testTwoUnequalCompareUnequal_diffAtomicPositionConstraints(self): atPosConstrA, atPosConstrB = mock.Mock(), mock.Mock() objA = tCode.GeomConstraints(atPosConstrA, self.cellConstraints) objB = tCode.GeomConstraints(atPosConstrB, self.cellConstraints) self.assertNotEqual(objA,objB)
def testTwoUnequalCompareUnequal_diffCellConstraints(self): cellConstrA, cellConstrB = mock.Mock(), mock.Mock() objA = tCode.GeomConstraints(self.atomicPositionsConstraints, cellConstrA) objB = tCode.GeomConstraints(self.atomicPositionsConstraints, cellConstrB) self.assertNotEqual(objA,objB)
def createTestObjs(self): self.atomicPositionsConstraints.constraintsPresent = self.atomicPosConstraintsPresent self.cellConstraints.constraintsPresent = self.cellConstraintsPresent self.testObjA = tCode.GeomConstraints(self.atomicPositionsConstraints, self.cellConstraints)