def test_compound_eneg_brass(self): self.assertAlmostEqual(compound_electroneg( elements=["Cu", "Zn"], stoichs=[0.5, 0.5], source='Pauling'), 5.0638963259)
import argparse from smact.properties import compound_electroneg if __name__ == "__main__": parser = argparse.ArgumentParser( description="""Compound electronegativity from geometric mean of elemental Mulliken electronegativities.""") parser.add_argument("-e", "--elements", type=str, help="""Space-separated string of elements (e.g. \"Cu Zn Sn S\")""" ) parser.add_argument("-s", "--stoichiometry", type=str, help="""Space-separated string of stoichiometry (e.g. \"2 1 1 4\")""" % () ) parser.add_argument("-v", "--verbose", help="More verbose output", action="store_true") parser.add_argument("-q", "--quiet", help="Quiet output", action="store_true") args = parser.parse_args() if args.quiet: verbose_flag = False else: verbose_flag = True print compound_electroneg(verbose=verbose_flag, elements=args.elements, stoichs=args.stoichiometry)
def test_compound_eneg_brass(self): self.assertAlmostEqual( compound_electroneg(elements=["Cu", "Zn"], stoichs=[0.5, 0.5], source='Pauling'), 5.0638963259)
parser = argparse.ArgumentParser( description="""Compound electronegativity from geometric mean of elemental Mulliken electronegativities.""") parser.add_argument("-e", "--elements", type=str, help="""Space-separated string of elements (e.g. \"Cu Zn Sn S\")""") parser.add_argument("-s", "--stoichiometry", type=str, help="""Space-separated string of stoichiometry (e.g. \"2 1 1 4\")""" % ()) parser.add_argument("-v", "--verbose", help="More verbose output", action="store_true") parser.add_argument("-q", "--quiet", help="Quiet output", action="store_true") args = parser.parse_args() if args.quiet: verbose_flag = False else: verbose_flag = True print compound_electroneg(verbose=verbose_flag, elements=args.elements, stoichs=args.stoichiometry)