Python NwTask.esp_task Examples

Example #1

File: test_nwchem.py Project: dcossey014/pymatgen

    def test_esp_task(self):
        task = NwTask.esp_task(mol, charge=mol.charge, operation="", basis_set="6-311++G**")
        ans = """title "H4C1 esp "
charge 0
basis cartesian
 C library "6-311++G**"
 H library "6-311++G**"
end

task esp """
        self.assertEqual(str(task), ans)

Example #2

File: test_nwchem.py Project: zizai/pymatgen

    def test_esp_task(self):
        task = NwTask.esp_task(mol, charge=mol.charge, operation="",
                               basis_set="6-311++G**")
        ans = """title "H4C1 esp "
charge 0
basis cartesian
 C library "6-311++G**"
 H library "6-311++G**"
end

task esp """
        self.assertEqual(str(task), ans)