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 testModOptsCorrectInOutFile(self):
platoCode = "dft2"
expModdedOptDict = {
"blochstates": [1, 1, 1],
"e0method": 1,
"xtalxcmethod": -1,
"hopxcmethod": -1,
"xtalVnaMethod".lower(): 1,
"hopVnaMethod".lower(): -1,
"xtalVnlMethod".lower(): 1,
"hopVNLMethod".lower(): -1
}
expModdedOptStrDict = modInp.getStrDictFromOptDict(
expModdedOptDict, platoCode)
testWorkFlow = tCode.CreateEosWorkFlow(
self.structDict,
self.modOptDicts,
self.workFolder,
platoCode,
onlyCalcE0=True,
nonE0EnergyDict=self.testE1Vals)()
inpFilePaths = testWorkFlow._inpFilePaths
fullInpDict = modInp.tokenizePlatoInpFile(inpFilePaths[0])
for key in expModdedOptStrDict.keys():
self.assertEqual(expModdedOptStrDict[key], fullInpDict[key])
def _writeFiles(self):
inpPaths = self._inpFilePaths
for inpPath, struct in it.zip_longest(inpPaths, self.structs):
geomSection = modInp.getPlatoGeomDictFromUnitCell(struct)
strDict = modInp.getStrDictFromOptDict(self.optDict,
self._platoComm)
strDict.update(geomSection)
modInp.writePlatoOutFileFromDict(inpPath, strDict)
def _writeFiles(self): pathDict = self._inpFilePathsDict for sKey in self.runOptsDicts.keys(): for idx,geom in enumerate(self.structDict[sKey]): currPath = pathDict[sKey][idx] currStrDict = modInp.getStrDictFromOptDict(self.runOptsDicts[sKey], self.platoCodeStr) geomSection = modInp.getPlatoGeomDictFromUnitCell(geom) currStrDict.update(geomSection) modInp.writePlatoOutFileFromDict(currPath,currStrDict)
def _writeInpFiles(self):
strDictNoGeom = modInp.getStrDictFromOptDict(self.runOpts,
self.platoCodeStr)
structDicts = [
modInp.getPlatoGeomDictFromUnitCell(x) for x in self.structList
]
for fPath, struct in it.zip_longest(self.inpFilePaths, structDicts):
currOutDict = copy.deepcopy(strDictNoGeom)
currOutDict.update(struct)
modInp.writePlatoOutFileFromDict(fPath, currOutDict)
def _strOptDict(self):
return modInp.getStrDictFromOptDict(self._runOptsDict, self._platoComm)
def getPlatoStrDictFromOptDict_tb1OrTb2(inpDict): return platoInp.getStrDictFromOptDict(inpDict, "dft2")
def getPlatoStrDictFromOptDict_dft(optDict): return platoInp.getStrDictFromOptDict(optDict,"dft")