def _():
outPath = os.path.join(BASE_FOLDER, "plain_surfaces", "hcp0001",
"cell_2_2_4", "with_adsorbed",
"hydroxyl_fcc_hollow", "Mg_hydroxyl_3.out")
return parseQE.parseQuantumEspressoOutfile(
outPath)["energies"].electronicTotalE
def _():
outPath = os.path.join(BASE_FOLDER, "plain_surfaces", "hcp0001",
"cell_2_2_4", "Mg_pureslab.out")
return parseQE.parseQuantumEspressoOutfile(outPath)["unitCell"]
def _():
outPath = os.path.join(BASE_FOLDER, "plain_surfaces", "hcp0001",
"cell_2_2_4", "Mg_pureslab.out")
return parseQE.parseQuantumEspressoOutfile(
outPath)["energies"].electronicTotalE
def _():
outPath = os.path.join(BASE_FOLDER, "hydroxyl", "hcp0001", "cell_2_2_4",
"fcc_hollow", "Mg_hydroxyl_4.out")
return parseQE.parseQuantumEspressoOutfile(outPath)["unitCell"]
def _():
outPath = os.path.join(BASE_FOLDER, "hydroxyl", "hcp0001", "cell_2_2_4",
"fcc_hollow", "Mg_hydroxyl_4.out")
return parseQE.parseQuantumEspressoOutfile(
outPath)["energies"].electronicTotalE
def _getGeomHcp0001HOctahedral_224():
outPath = os.path.join(BASE_FOLDER, "hydrogen", "hcp0001", "cell_2_2_4",
"Mg_H_tetrahedral.out")
outUCell = parseQE.parseQuantumEspressoOutfile(outPath)["unitCell"]
return outUCell
def _getEnergyHcp0001HOctahedral_224():
outPath = os.path.join(BASE_FOLDER, "hydrogen", "hcp0001", "cell_2_2_4",
"Mg_H_tetrahedral.out")
outEnergy = parseQE.parseQuantumEspressoOutfile(
outPath)["energies"].electronicTotalE
return outEnergy
def _():
filePath = os.path.join(BASE_FOLDER, "hydroxyl", "hydroxyl.out")
return parseQE.parseQuantumEspressoOutfile(
filePath)["energies"].electronicTotalE
def _():
filePath = os.path.join(BASE_FOLDER, "hydroxyl", "hydroxyl.out")
return parseQE.parseQuantumEspressoOutfile(filePath)["unitCell"]
def _getH2Geom():
filePath = os.path.join(BASE_FOLDER, "h2", "hydrogen.out")
return parseQE.parseQuantumEspressoOutfile(filePath)["unitCell"]
def testCorrectTotalEnergy(self, mockedGetFileStr):
mockedGetFileStr.side_effect = lambda *args, **kwargs: self.fileStrA
expEnergy = -15.83340547 * uConv.RYD_TO_EV
actEnergy = tCode.parseQuantumEspressoOutfile(
self.inpPathA)["energies"].electronicTotalE
self.assertAlmostEqual(expEnergy, actEnergy)
def testUnitCellCorrectFileA(self, mockedGetFileStr):
mockedGetFileStr.side_effect = lambda *args, **kwargs: self.fileStrA
expUCell = _loadUCellFromFileStrA()
actUCell = tCode.parseQuantumEspressoOutfile(self.inpPathA)["unitCell"]
self.assertEqual(expUCell, actUCell)