Esempio n. 1
0
 def test_compound_eneg_brass(self):
     self.assertAlmostEqual(compound_electroneg(
         elements=["Cu", "Zn"], stoichs=[0.5, 0.5],
         source='Pauling'),
         5.0638963259)
Esempio n. 2
0
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)