示例#1
0
文件： testSP.py 项目： shivupa/cclib 
 def testatomcoords_units(self):
     """Are atomcoords consistent with Angstroms?"""
     min_carbon_dist = get_minimum_carbon_separation(self.data)
     dev = abs(min_carbon_dist - 1.34)
     self.assertTrue(
         dev < 0.03,
         "Minimum carbon dist is %.2f (not 1.34)" % min_carbon_dist)
示例#2
0
 def testatomcoords_units(self):
     """Are atomcoords consistent with Angstroms?"""
     min_carbon_dist = get_minimum_carbon_separation(self.data)
     dev = abs(min_carbon_dist - 1.34)
     self.assertTrue(dev < 0.03, "Minimum carbon dist is %.2f (not 1.34)" % min_carbon_dist)