def setUp(self):
super(GaussianBickelhauptTest, self).setUp()
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_un_sp.log"])
self.analysis = Bickelhaupt(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def test_dvb_sp(self):
"""Testing Bickelhaupt charges (restricted) against outputs from Multiwfn."""
data, logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_sp.out"])
bpa = Bickelhaupt(data)
bpa.logger.setLevel(logging.ERROR)
bpa.calculate()
e_bpa = numpy.loadtxt(
os.path.dirname(os.path.realpath(__file__)) + "/dvb_sp.bpa")
self.assertTrue(numpy.all(bpa.fragcharges >= e_bpa - 0.05))
self.assertTrue(numpy.all(bpa.fragcharges <= e_bpa + 0.05))