Python NwInput.from_stringの例

コード例 #1

ファイル: test_nwchem.py プロジェクト: CompRhys/pymatgen

    def test_from_string_and_file(self):
        nwi = NwInput.from_file(os.path.join(test_dir, "ch4.nw"))
        self.assertEqual(nwi.tasks[0].theory, "dft")
        self.assertEqual(nwi.memory_options, "total 1000 mb stack 400 mb")
        self.assertEqual(nwi.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi.tasks[-1].basis_set["C"], "6-311++G**")
        # Try a simplified input.
        str_inp = """start H4C1
geometry units angstroms
 C 0.0 0.0 0.0
 H 0.0 0.0 1.089
 H 1.026719 0.0 -0.363
 H -0.51336 -0.889165 -0.363
 H -0.51336 0.889165 -0.363
end

title "H4C1 dft optimize"
charge 0
basis cartesian
 H library "6-31++G*"
 C library "6-31++G*"
end
dft
 xc b3lyp
 mult 1
end
task scf optimize

title "H4C1 dft freq"
charge 0
task scf freq

title "H4C1 dft energy"
charge 0
basis cartesian
 H library "6-311++G**"
 C library "6-311++G**"
end
task dft energy

title "H4C1 dft energy"
charge 1
dft
 xc b3lyp
 mult 2
end
task dft energy

title "H4C1 dft energy"
charge -1
task dft energy
"""
        nwi = NwInput.from_string(str_inp)
        self.assertEqual(nwi.geometry_options, ["units", "angstroms"])
        self.assertEqual(nwi.tasks[0].theory, "scf")
        self.assertEqual(nwi.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi.tasks[-1].theory, "dft")
        self.assertEqual(nwi.tasks[-1].basis_set["C"], "6-311++G**")

        str_inp_symm = str_inp.replace(
            "geometry units angstroms",
            "geometry units angstroms\n symmetry c1")

        nwi_symm = NwInput.from_string(str_inp_symm)
        self.assertEqual(nwi_symm.geometry_options, ["units", "angstroms"])
        self.assertEqual(nwi_symm.symmetry_options, ["c1"])
        self.assertEqual(nwi_symm.tasks[0].theory, "scf")
        self.assertEqual(nwi_symm.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi_symm.tasks[-1].theory, "dft")
        self.assertEqual(nwi_symm.tasks[-1].basis_set["C"], "6-311++G**")

コード例 #2

ファイル: test_nwchem.py プロジェクト: sonium0/pymatgen

    def test_from_string_and_file(self):
        nwi = NwInput.from_file(os.path.join(test_dir, "ch4.nw"))
        self.assertEqual(nwi.tasks[0].theory, "dft")
        self.assertEqual(nwi.memory_options, "total 1000 mb stack 400 mb")
        self.assertEqual(nwi.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi.tasks[-1].basis_set["C"], "6-311++G**")
        #Try a simplified input.
        str_inp = """start H4C1
geometry units angstroms
 C 0.0 0.0 0.0
 H 0.0 0.0 1.089
 H 1.026719 0.0 -0.363
 H -0.51336 -0.889165 -0.363
 H -0.51336 0.889165 -0.363
end

title "H4C1 dft optimize"
charge 0
basis
 H library "6-31++G*"
 C library "6-31++G*"
end
dft
 xc b3lyp
 mult 1
end
task scf optimize

title "H4C1 dft freq"
charge 0
task scf freq

title "H4C1 dft energy"
charge 0
basis
 H library "6-311++G**"
 C library "6-311++G**"
end
task dft energy

title "H4C1 dft energy"
charge 1
dft
 xc b3lyp
 mult 2
end
task dft energy

title "H4C1 dft energy"
charge -1
task dft energy
"""
        nwi = NwInput.from_string(str_inp)
        self.assertEqual(nwi.geometry_options, ['units', 'angstroms'])
        self.assertEqual(nwi.tasks[0].theory, "scf")
        self.assertEqual(nwi.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi.tasks[-1].theory, "dft")
        self.assertEqual(nwi.tasks[-1].basis_set["C"], "6-311++G**")

        str_inp_symm = str_inp.replace("geometry units angstroms",
                                       "geometry units angstroms\n symmetry "
                                       "c1")

        nwi_symm = NwInput.from_string(str_inp_symm)
        self.assertEqual(nwi_symm.geometry_options, ['units', 'angstroms'])
        self.assertEqual(nwi_symm.symmetry_options, ['c1'])
        self.assertEqual(nwi_symm.tasks[0].theory, "scf")
        self.assertEqual(nwi_symm.tasks[0].basis_set["C"], "6-31++G*")
        self.assertEqual(nwi_symm.tasks[-1].theory, "dft")
        self.assertEqual(nwi_symm.tasks[-1].basis_set["C"], "6-311++G**")