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.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**")
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**")
