def testWriteFormat4File(self):
outputPath = self.bdtFile #Needs to be the same or parsed atom identities are wrong
expectedVals = tData.loadTestBdtFileAExpectedVals_format4()
tCode.writeBdtFileFormat4(expectedVals, outputPath)
actualVals = tCode.parseBdtForm4(outputPath)
for key in expectedVals:
self.assertTrue(actualVals[key] == expectedVals[key])
def setUp(self):
self.expData = tData.loadTestBdtFileAExpectedVals_format4()
self.dirPath = os.path.abspath(
os.path.join(os.getcwd(), "fake_model_folder"))
createFakeModelFolderEnvironment(self.dirPath)
self.createdIntegHolder = tCode.createIntegHolderFromModelFolderPath(
self.dirPath)
def setUp(self):
self.integDict = {
k.lower(): v
for k, v in tData.loadTestBdtFileAExpectedVals_format4().items()
}
self.expectedIntegalsSubtraction = copy.deepcopy(
self.integDict["pairpot"][0])
self.expectedIntegalsSubtraction.integrals[:, 1] = [
2.00000000, -0.00500000, -0.00000066
]
def setUp(self):
self.atomPairNames = [("Mg", "Mg")]
self.integDicts = [{
k.lower(): v
for k, v in tData.loadTestBdtFileAExpectedVals_format4().items()
}]
self.testObjA = tCode.IntegralsHolder(self.atomPairNames,
self.integDicts)
self.expGetPairPot = copy.deepcopy(self.integDicts[0]["pairpot"][0])
self.expGetPairPot.integrals[:, 1] = [
6.224678330, -0.010034643, -0.000000300
]
self.expGetHopPpPi = copy.deepcopy(self.integDicts[0]["hopping"][-1])
hopCorrVals = [-0.02, -0.023, -0.000045]
for idx in range(len(self.expGetHopPpPi.integrals)):
self.expGetHopPpPi.integrals[idx, 1] += hopCorrVals[idx]
def setUp(self):
self.atomPairNames = [("Xa", "Xb")]
self.integDicts = [{
k.lower(): v
for k, v in tData.loadTestBdtFileAExpectedVals_format4().items()
}]
self.integDicts[0]["PairPotCorrection0".lower(
)][0].integrals[:,
1] = 0 #no PP Correction, means it will equal any change i make in total PP
#Write integrals to file
self.outFileA = "Xa_Xb.bdt" #Needs to match the atomPairNames
parseTbint.writeBdtFileFormat4(self.integDicts[0], self.outFileA)
integHolder = tCode.IntegralsHolder(self.atomPairNames,
copy.deepcopy(self.integDicts))
integInfo = createIntegTableInfoXaXbPairPot(os.getcwd())
mockedAnalyticalRepr = mock.Mock()
mockedAnalyticalRepr.evalAtListOfXVals = lambda x: [0 for a in x]
self.testObj = tCode.CoeffsTablesConverter([mockedAnalyticalRepr],
[integInfo], integHolder)
def testParseBdtForm4_usingInterfaceFunct(self):
expectedVals = tData.loadTestBdtFileAExpectedVals_format4()
actualVals = tCode.getIntegralsFromBdt(self.bdtFile)
for key in expectedVals:
self.assertTrue(actualVals[key] == expectedVals[key])
def createFakeModelFolderEnvironment(workFolder):
pathlib.Path(workFolder).mkdir(exist_ok=True, parents=False)
allData = tData.loadTestBdtFileAExpectedVals_format4()
outFilePath = os.path.join(workFolder, "Xa_Xb.bdt")
parseTbint.writeBdtFileFormat4(allData, outFilePath)
