Python getStrDictFromOptDict Examples

Example #1

File: elastic_helpers.py Project: RFogarty1/plato_gen_basis_helpers

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

Example #2

File: utest_eos_workflows.py Project: RFogarty1/fit_plato_ints

    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])

Example #3

 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)

Example #4

File: create_eos_workflows.py Project: RFogarty1/fit_plato_ints

	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)

Example #5

File: create_ecurve_workflows.py Project: RFogarty1/fit_plato_ints

 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)

Example #6

File: create_interstit_workflows.py Project: RFogarty1/fit_plato_ints

 def _strOptDict(self):
     return modInp.getStrDictFromOptDict(self._runOptsDict, self._platoComm)

Example #7

def getPlatoStrDictFromOptDict_tb1OrTb2(inpDict):
	return platoInp.getStrDictFromOptDict(inpDict, "dft2")

Example #8

File: calc_methods.py Project: RFogarty1/plato_gen_basis_helpers

def getPlatoStrDictFromOptDict_dft(optDict):
	return platoInp.getStrDictFromOptDict(optDict,"dft")