def test_to_from_dict(self):
d = self.mol.to_dict
mol2 = IMolecule.from_dict(d)
self.assertEqual(type(mol2), IMolecule)
propertied_mol = Molecule(
["C", "H", "H", "H", "H"], self.coords, charge=1, site_properties={"magmom": [0.5, -0.5, 1, 2, 3]}
)
d = propertied_mol.to_dict
self.assertEqual(d["sites"][0]["properties"]["magmom"], 0.5)
mol = Molecule.from_dict(d)
self.assertEqual(propertied_mol, mol)
self.assertEqual(mol[0].magmom, 0.5)
self.assertEqual(mol.formula, "H4 C1")
self.assertEqual(mol.charge, 1)
def test_to_from_file_string(self):
for fmt in ["xyz", "json", "g03", "yaml"]:
s = self.mol.to(fmt=fmt)
self.assertIsNotNone(s)
m = IMolecule.from_str(s, fmt=fmt)
self.assertEqual(m, self.mol)
self.assertIsInstance(m, IMolecule)
self.mol.to(filename="CH4_testing.xyz")
self.assertTrue(os.path.exists("CH4_testing.xyz"))
os.remove("CH4_testing.xyz")
self.mol.to(filename="CH4_testing.yaml")
self.assertTrue(os.path.exists("CH4_testing.yaml"))
mol = Molecule.from_file("CH4_testing.yaml")
self.assertEqual(self.mol, mol)
os.remove("CH4_testing.yaml")
def test_to_from_dict(self):
d = self.mol.to_dict
mol2 = IMolecule.from_dict(d)
self.assertEqual(type(mol2), IMolecule)
propertied_mol = Molecule(
["C", "H", "H", "H", "H"],
self.coords,
charge=1,
site_properties={'magmom': [0.5, -0.5, 1, 2, 3]})
d = propertied_mol.to_dict
self.assertEqual(d['sites'][0]['properties']['magmom'], 0.5)
mol = Molecule.from_dict(d)
self.assertEqual(propertied_mol, mol)
self.assertEqual(mol[0].magmom, 0.5)
self.assertEqual(mol.formula, "H4 C1")
self.assertEqual(mol.charge, 1)
def test_to_from_file_string(self):
for fmt in ["xyz", "json", "g03", "yaml"]:
s = self.mol.to(fmt=fmt)
self.assertIsNotNone(s)
m = IMolecule.from_str(s, fmt=fmt)
self.assertEqual(m, self.mol)
self.assertIsInstance(m, IMolecule)
self.mol.to(filename="CH4_testing.xyz")
self.assertTrue(os.path.exists("CH4_testing.xyz"))
os.remove("CH4_testing.xyz")
self.mol.to(filename="CH4_testing.yaml")
self.assertTrue(os.path.exists("CH4_testing.yaml"))
mol = Molecule.from_file("CH4_testing.yaml")
self.assertEqual(self.mol, mol)
os.remove("CH4_testing.yaml")
def make_json(mol_dir, dihed_atoms_file, json_file):
"""
For a molecule rotation directory, mol_dir, this finds the energy, xyz, and
degree of rotation and places those into json_file.
"""
mol_name = str(mol_dir.split('/')[-1])
try:
log_fn = [x for x in os.listdir(dpath) if x.endswith('deg.log')][0]
log_path = os.path.join(dpath, log_fn)
except IndexError:
print("Error. No log file for {} at {} degrees.".format(
mol_name, degree))
return None
if check_normal_optimization(log_path):
mol = GaussianOutput(log_path)
num_electrons = mol.electrons[0]
eigens = list(mol.eigenvalues.values())[0]
h**o = eigens[num_electrons - 1] * 27.2114
lumo = eigens[num_electrons] * 27.2114
homo_lumo_gap = lumo - h**o
energy = mol.final_energy * 27.2114
imol = IMolecule.from_file(log_path)
with open(dihed_atoms_file, 'r') as lines:
data = lines.readlines()
dihedral1 = data[0].split(',')[0]
d1atom1_num = int(dihedral1.split()[0])
d1atom2_num = int(dihedral1.split()[1])
d1atom3_num = int(dihedral1.split()[2])
d1atom4_num = int(dihedral1.split()[3])
di_angle = imol.get_dihedral(d1atom1_num, d1atom2_num, d1atom3_num,
d1atom4_num)
json_data = {
"molecule_name": mol_name,
"dihedral_angle": di_angle,
"energy": energy,
"h**o": h**o,
"lumo": lumo,
"homo_lumo_gap": homo_lumo_gap
}
write_json(json_data, json_file)
print("Data collected for {}".format(mol_name))
else:
normal = 0
print("Error. GeomOpt calculation did not properly terminate for {}".
format(mol_name))
def test_prop(self):
self.assertEqual(self.mol.charge, 0)
self.assertEqual(self.mol.spin_multiplicity, 1)
self.assertEqual(self.mol.nelectrons, 10)
self.assertArrayAlmostEqual(self.mol.center_of_mass, [0, 0, 0])
self.assertRaises(ValueError,
Molecule, ["C", "H", "H", "H", "H"],
self.coords,
charge=1,
spin_multiplicity=1)
mol = Molecule(["C", "H", "H", "H", "H"], self.coords, charge=1)
self.assertEqual(mol.spin_multiplicity, 2)
self.assertEqual(mol.nelectrons, 9)
#Triplet O2
mol = IMolecule(["O"] * 2, [[0, 0, 0], [0, 0, 1.2]],
spin_multiplicity=3)
self.assertEqual(mol.spin_multiplicity, 3)
def test_get_centered_molecule(self):
mol = IMolecule(["O"] * 2, [[0, 0, 0], [0, 0, 1.2]],
spin_multiplicity=3)
centered = mol.get_centered_molecule()
self.assertArrayAlmostEqual(centered.center_of_mass, [0, 0, 0])
def test_get_centered_molecule(self):
mol = IMolecule(["O"] * 2, [[0, 0, 0], [0, 0, 1.2]],
spin_multiplicity=3)
centered = mol.get_centered_molecule()
self.assertArrayAlmostEqual(centered.center_of_mass, [0, 0, 0])
def test_equal(self):
mol = IMolecule(["C", "H", "H", "H", "H"], self.coords, charge=1)
self.assertNotEqual(mol, self.mol)
def make_json(mol_dir, json_file, omega_file=None):
"""
For a molecule directory, mol_dir, this finds the molecule_name, smiles, and tuned omega
for the polymer. It then finds the optimized structures, energies, homos, lumos, and
runtimes for each degree of rotation and places those into a json_file.
"""
mol_name = mol_dir.split('/')[-1]
xyz_dict, energy_dict, homo_dict, lumo_dict, runtime_dict = {}, {}, {}, {}, {}
mol_smiles, omega = None, None
if os.path.isfile(omega_file):
with open(omega_file, 'r') as fn:
try:
omega_data = fn.readlines()[-1].split()[1]
omega = "0{}".format(omega_data.split('.')[1])
except IndexError:
print('Error. wtuning for {} may not have finished'.format(
mol_name))
return None
deg_folders = [
deg for deg in os.listdir(mol_dir)
if os.path.isdir(os.path.join(mol_dir, deg))
]
for deg in deg_folders:
dpath = os.path.join(mol_dir, deg)
if os.path.isdir(dpath):
degree = str((deg.split('_')[-1])[:-3])
try:
log_fn = [
x for x in os.listdir(dpath) if x.endswith('deg.log')
][0]
log_path = os.path.join(dpath, log_fn)
except IndexError:
print("Error. No log file for {} at {} degrees.".format(
mol_name, degree))
continue
if check_normal_optimization(log_path):
runtime = runtime_from_log(log_path)
mol = IMolecule.from_file(log_path)
mol_xyz = mol.to(fmt="xyz")
out_mol = GaussianOutput(log_path)
num_electrons = out_mol.electrons[0]
eigens = list(out_mol.eigenvalues.values())[0]
h**o = eigens[num_electrons - 1] * 27.2114
lumo = eigens[num_electrons] * 27.2114
energy = out_mol.final_energy * 27.2114
if mol_smiles is None:
mol_smiles = pmgmol_to_rdmol(mol)[1]
else:
print(
"Error. Optimization did not properly terminate for {} at {} degrees."
.format(mol_name, degree))
continue
xyz_dict[degree] = mol_xyz
energy_dict[degree] = energy
homo_dict[degree] = h**o
lumo_dict[degree] = lumo
runtime_dict[degree] = runtime
json_data = {
# Polymer data
"molecule_name": mol_name,
"smiles": mol_smiles,
"tuned_omega": omega,
# Rotation dictionaries
"structures": xyz_dict,
"energies": energy_dict,
"homos": homo_dict,
"lumos": lumo_dict,
"runtimes": runtime_dict
}
write_json(json_data, json_file)
print("Data collected for {}".format(mol_name))
def test_to_from_dict(self):
d = self.mol.to_dict
mol2 = IMolecule.from_dict(d)
self.assertEqual(type(mol2), IMolecule)
def test_to_from_dict(self):
d = self.mol.to_dict
mol2 = IMolecule.from_dict(d)
self.assertEqual(type(mol2), IMolecule)