def createCP2KBasisSetInPlatoFmt(eleStr, basisStr, basisFolderPath): """ Gets a CP2K basis set in a format often used with plato (including reversing the normalisation of coefficients) Args: eleStr: (str, case-insensitive) The element used basisStr: (str, case-insensitive) The key to a specific basis set/pseudopot. combination basisFilePath: (str) Path to where the CP2K basis files are Returns gauPolyExpansions: (iter of GauPolyBasis objects) Each represents ONE basis function in the standard format for plato. Angular momentum stored on .label """ origBasisObj = createCP2KBasisObjFromEleAndBasisStr(eleStr, basisStr) origBasisPath = os.path.join( basisFolderPath, origBasisObj.basisFile ) parsedFile = parseCP2KBasis.parseCP2KBasisFile(origBasisPath) cp2kFormatBasis = parsedFile.getUniqueBasisSet(eleStr, origBasisObj.basis) platoFmtBasis = parseCP2KBasis.getGauPolyBasisFunctionsFromCP2KBasisSet(cp2kFormatBasis) return platoFmtBasis
def testOutputConsistentWithFileAsListA(self, mockedReadIntoList): expParsedBasisFileObj = self.basisSetsA actFileAsList = tCode._getFileAsListFromParsedBasisFile(expParsedBasisFileObj) mockedReadIntoList.side_effect = lambda *args: actFileAsList actParsedBasisFileObj = tCode.parseCP2KBasisFile(None) self.assertEqual(expParsedBasisFileObj,actParsedBasisFileObj)
def createTestObjs(self, mockedReadIntoList): mockedReadIntoList.side_effect = lambda *args: _createTestFileAsListA() self.basisSetsA = tCode.parseCP2KBasisFile(None) #Parses output from _createTestFileAsListA in effect
def testExpectedOutputGiven(self, mockedFileReader): mockedFileReader.side_effect = lambda x: _createTestFileAsListA() actObj = tCode.parseCP2KBasisFile(self.expInpPath) mockedFileReader.assert_called_once_with(self.expInpPath) self.assertEqual(self.expObjA,actObj)
def _getBasisInNativeFormat(self):
fullParsedFile = parseCP2KBasis.parseCP2KBasisFile(self._basisPath)
specificBasis = fullParsedFile.getUniqueBasisSet(
self.element, self.basisNameInFile)
return specificBasis