def createPlatoElasCalcsFileObjs(targFolder: "str, folder path",
startStruct: "UnitCell class obj",
strainParams: list,
inpOptDict: dict,
crystType,
dftFiles=False):
allStrainedStructs = elastic.getStrainedStructsForElasticConsts(
startStruct, strainParams, crystType=crystType)
if dftFiles:
fileDict = platoInp.getDefOptDict("dft")
else:
fileDict = platoInp.getDefOptDict("dft2")
fileDict.update(
inpOptDict) #User options always overwrite the defaults when given
if dftFiles:
fileStrDict = platoInp.getStrDictFromOptDict(fileDict, "dft")
else:
fileStrDict = platoInp.getStrDictFromOptDict(fileDict, "dft2")
allOutObjs = list()
for idx, structSet in enumerate(allStrainedStructs):
currObjs = _createPlatoFilesOneStrainPattern(targFolder, structSet,
idx, strainParams,
fileStrDict)
allOutObjs.append(currObjs)
return allOutObjs
def testExpectedGridOptPresent(self):
inpParam = 0.4
basicOptDict = modInp.getDefOptDict("dft")
self.assertNotAlmostEqual(inpParam,
basicOptDict["fftGridSpacing".lower()])
self.runTestFunct(basicOptDict, inpParam)
self.assertAlmostEqual(inpParam,
basicOptDict["fftGridSpacing".lower()])
def optDict(self):
outDict = {
k.lower(): v
for k, v in modInp.getDefOptDict(self.platoCode).items()
}
wFlowHelpers.modOptDictBasedOnCorrTypeAndPlatoCode(
outDict, self.varyType, self.platoCode)
outDict.update(self.modOptsDict)
return outDict
def testExpectedGridOptPresent(self):
inpParam = 40
basicOptDict = modInp.getDefOptDict("dft2")
expectedVal = [
basicOptDict["integralmeshspacing"][0], inpParam, inpParam
]
self.assertTrue(expectedVal != basicOptDict["integralmeshspacing"])
self.runTestFunct(basicOptDict, inpParam)
self.assertEqual(expectedVal, basicOptDict["integralmeshspacing"])
def optDicts(self):
outDict = dict()
for key in self.structDict.keys():
baseDict = {k.lower():v for k,v in modInp.getDefOptDict(self.platoCode).items()}
currModDict = {k.lower():v for k,v in self.modOptsDict[key].items()}
self._modDictBasedOnCorrType(currModDict)
if self.onlyCalcE0:
self._modDictForE0Only(currModDict)
baseDict.update(currModDict)
outDict[key] = baseDict
return outDict
def _getBaseModOptsDictFromVaryTypeEleConfigAndStructKey(
varyType, eleConfig, structKey):
platoCode = eleConfig.getPlatoCodeFromVaryType(varyType)
kPoints = eleConfig.getDefKPoints(structKey)
gridParams = eleConfig.getDefaultMeshSpacing(structKey, varyType)
gridKwarg = eleConfig.getMeshSpacingKwarg(varyType)
modOptsDict = modInp.getDefOptDict(
platoCode) #Need full dict or error thrown by paramToOptDictMapper
modOptsDict["blochstates"] = kPoints
modOptsDict[gridKwarg] = gridParams
return modOptsDict
def getRunOptsDict(self):
outDict = modInp.getDefOptDict(self.platoComm)
outDict.update(self.modOptDict)
return outDict
def loadDefaultTb2OptDict():
return platoInp.getDefOptDict("dft2")
def loadDefaultTb1OptDict():
return platoInp.getDefOptDict("tb1")
def loadDefaultDftOptDict():
return platoInp.getDefOptDict("dft")
def testExpectedValsPresent(self):
inpParam = [5, 5, 4]
basicOptDict = modInp.getDefOptDict("dft2")
basicOptDict["BlochStates".lower()] = [3, 2, 1]
self.runTestFunct(basicOptDict, inpParam)
self.assertEqual(inpParam, basicOptDict["blochstates"])
def testRaisesErrorIfGridTypeWrong(self):
inpParam = 40
basicOptDict = modInp.getDefOptDict("dft2")
basicOptDict["integralmeshtype"] = "uniform"
with self.assertRaises(AssertionError):
self.runTestFunct(basicOptDict, inpParam)