示例#1
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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
示例#2
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def _():
    outPath = os.path.join(BASE_FOLDER, "plain_surfaces", "hcp0001",
                           "cell_2_2_4", "Mg_pureslab.out")
    return parseQE.parseQuantumEspressoOutfile(outPath)["unitCell"]
示例#3
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def _():
    outPath = os.path.join(BASE_FOLDER, "plain_surfaces", "hcp0001",
                           "cell_2_2_4", "Mg_pureslab.out")
    return parseQE.parseQuantumEspressoOutfile(
        outPath)["energies"].electronicTotalE
示例#4
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def _():
    outPath = os.path.join(BASE_FOLDER, "hydroxyl", "hcp0001", "cell_2_2_4",
                           "fcc_hollow", "Mg_hydroxyl_4.out")
    return parseQE.parseQuantumEspressoOutfile(outPath)["unitCell"]
示例#5
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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
示例#6
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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
示例#7
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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
示例#8
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def _():
    filePath = os.path.join(BASE_FOLDER, "hydroxyl", "hydroxyl.out")
    return parseQE.parseQuantumEspressoOutfile(
        filePath)["energies"].electronicTotalE
示例#9
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def _():
    filePath = os.path.join(BASE_FOLDER, "hydroxyl", "hydroxyl.out")
    return parseQE.parseQuantumEspressoOutfile(filePath)["unitCell"]
示例#10
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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)