コード例 #1
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ファイル: testcda.py プロジェクト: Czajkowska/cclib
def main(log=True):
    data1, logfile1 = getfile(Gaussian, "CDA", "BH3CO-sp.log")
    data2, logfile2 = getfile(Gaussian, "CDA", "BH3.log")
    data3, logfile3 = getfile(Gaussian, "CDA", "CO.log")
    fa = CDA(data1)
    if not log:
        fa.logger.setLevel(logging.ERROR)
    fa.calculate([data2, data3])

    return fa
コード例 #2
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def main(log=True):
    data1, logfile1 = getfile(Gaussian, "CDA", "BH3CO-sp.log")
    data2, logfile2 = getfile(Gaussian, "CDA", "BH3.log")
    data3, logfile3 = getfile(Gaussian, "CDA", "CO.log")
    fa = CDA(data1)
    if not log:
        fa.logger.setLevel(logging.ERROR)
    fa.calculate([data2, data3])

    return fa
コード例 #3
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ファイル: testmbo.py プロジェクト: avirshup/cclib
    def test_mbo_sp(self):
        """Testing Mayer bond orders for restricted single point."""

        data, logfile = getfile(Gaussian, "basicGaussian09", "dvb_sp.out")
        mbo = MBO(data)
        mbo.logger.setLevel(logging.ERROR)
        mbo.calculate()

        e_mbo = numpy.loadtxt("dvb_sp.mbo")
        self.assertTrue(numpy.all(mbo.fragresults[0] >= e_mbo - 0.25))
        self.assertTrue(numpy.all(mbo.fragresults[0] <= e_mbo + 0.25))
コード例 #4
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ファイル: testmbo.py プロジェクト: avirshup/cclib
    def test_mbo_un_sp(self):
        """Testing Mayer bond orders for unrestricted single point."""

        data, logfile = getfile(Gaussian, "basicGaussian09", "dvb_un_sp.log")
        mbo = MBO(data)
        mbo.logger.setLevel(logging.ERROR)
        mbo.calculate()

        e_mbo = numpy.loadtxt("dvb_un_sp.mbo")
        bond_orders = mbo.fragresults[0] + mbo.fragresults[1]
        self.assertTrue(numpy.all(bond_orders >= e_mbo - 0.30))
        self.assertTrue(numpy.all(bond_orders <= e_mbo + 0.30))
コード例 #5
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ファイル: testnuclear.py プロジェクト: binpeng/cclib
    def test_nre(self):
        """Testing nuclear repulsion energy for one logfile where it is printed."""

        data, logfile = getfile(QChem, "basicQChem4.2", "water_mp4sdq.out")
        nuclear = Nuclear(data)
        nuclear.logger.setLevel(logging.ERROR)

        with open(logfile.filename) as f:
            output = f.read()
        line = re.search('Nuclear Repulsion Energy = .* hartrees', output).group()
        nre = float(line.split()[4])
        nre = utils.convertor(nre, 'Angstrom', 'bohr')
        self.assertAlmostEqual(nuclear.repulsion_energy(), nre, places=7)
コード例 #6
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    def test_nre(self):
        """Testing nuclear repulsion energy for one logfile where it is printed."""

        data, logfile = getfile(QChem, "basicQChem4.2", "water_mp4sdq.out")
        nuclear = Nuclear(data)
        nuclear.logger.setLevel(logging.ERROR)

        with open(logfile.filename) as f:
            output = f.read()
        line = re.search('Nuclear Repulsion Energy = .* hartrees',
                         output).group()
        nre = float(line.split()[4])
        nre = utils.convertor(nre, 'Angstrom', 'bohr')
        self.assertAlmostEqual(nuclear.repulsion_energy(), nre, places=7)
コード例 #7
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 def setUp(self):
     self.data, self.logfile = getfile(Gaussian, "basicGaussian03", "dvb_sp.out")
     self.analysis = CSPA(self.data)
     self.analysis.logger.setLevel(0)
     self.analysis.calculate()
コード例 #8
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 def setUp(self):
     self.data, self.logfile = getfile(Gaussian, "basicGaussian03",
                                       "dvb_sp.out")
     self.analysis = CSPA(self.data)
     self.analysis.logger.setLevel(0)
     self.analysis.calculate()