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)