Python NwTask.from_molecule Examples

Example #1

File: test_nwchem.py Project: dcossey014/pymatgen

    def test_multi_bset(self):
        t = NwTask.from_molecule(
            mol, theory="dft", basis_set={"C": "6-311++G**", "H": "6-31++G**"}, theory_directives={"xc": "b3lyp"}
        )
        ans = """title "H4C1 dft optimize"
charge 0
basis cartesian
 C library "6-311++G**"
 H library "6-31++G**"
end
dft
 xc b3lyp
end
task dft optimize"""
        self.assertEqual(str(t), ans)

Example #2

File: test_nwchem.py Project: zizai/pymatgen

    def test_multi_bset(self):
        t = NwTask.from_molecule(
            mol, theory="dft", basis_set={"C": "6-311++G**",
                                          "H": "6-31++G**"},
            theory_directives={"xc": "b3lyp"})
        ans = """title "H4C1 dft optimize"
charge 0
basis cartesian
 C library "6-311++G**"
 H library "6-31++G**"
end
dft
 xc b3lyp
end
task dft optimize"""
        self.assertEqual(str(t), ans)