def test_selected_atoms_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.selected_atoms = ["H"]
expected_settings = Settings({
'selected_atoms': ['H'],
'specific': {
'dftb': {
'constraints': {
'atom 1': '',
'atom 2': ''
},
'geometry': {
'optim': 'cartesian'
}
}
}
})
assert dftb.generic2specific(s, mol) == expected_settings
s.selected_atoms = [3, 4, 5, 6]
expected_settings = Settings({
'selected_atoms': [3, 4, 5, 6],
'specific': {
'dftb': {
'constraints': {
'atom 1': '',
'atom 2': ''
},
'geometry': {
'optim': 'cartesian'
}
}
}
})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
def test_freeze_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.freeze = ["C", "O"]
expected_settings = Settings({
'freeze': ['C', 'O'],
'specific': {
'dftb': {
'constraints': {
'atom 1': '',
'atom 2': ''
},
'geometry': {
'optim': 'cartesian'
}
}
}
})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
s.freeze = [1, 2]
expected_settings = Settings({
'freeze': [1, 2],
'specific': {
'dftb': {
'constraints': {
'atom 1': '',
'atom 2': ''
},
'geometry': {
'optim': 'cartesian'
}
}
}
})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
def test_selected_atoms_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.selected_atoms = ["H"]
expected_settings = Settings(
{'selected_atoms': ['H'], 'specific': dftb_const})
assert dftb.generic2specific(s, mol) == expected_settings
s.selected_atoms = indices
expected_settings = Settings(
{'selected_atoms': indices, 'specific': dftb_const})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
def test_freeze_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.freeze = ["C", "O"]
expected_settings = Settings(
{'freeze': ['C', 'O'], 'specific': dftb_const})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
s.freeze = [1, 2]
expected_settings = Settings(
{'freeze': [1, 2], 'specific': dftb_const})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
def test_selected_atoms_with_dftb():
"""Test the DFTB selection atoms funcionality."""
mol = molkit.from_smiles('CO')
s = Settings()
s.selected_atoms = ["H"]
expected_settings = Settings(
{'selected_atoms': ['H'], 'specific': dftb_const})
assertion.eq(dftb.generic2specific(s, mol), expected_settings)
s.selected_atoms = indices
expected_settings = Settings(
{'selected_atoms': indices, 'specific': dftb_const})
assertion.eq(str(dftb.generic2specific(s, mol)), str(expected_settings))
def test_freeze_with_dftb():
"""Test freeze keyword for DFTB."""
mol = molkit.from_smiles('CO')
s = Settings()
s.freeze = ["C", "O"]
expected_settings = Settings(
{'freeze': ['C', 'O'], 'specific': dftb_const})
assertion.eq(str(dftb.generic2specific(s, mol)), str(expected_settings))
s.freeze = [1, 2]
expected_settings = Settings(
{'freeze': [1, 2], 'specific': dftb_const})
assertion.eq(str(dftb.generic2specific(s, mol)), str(expected_settings))
def test_freeze_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.freeze = ["C", "O"]
expected_settings = Settings({
'freeze': ['C', 'O'],
'specific': dftb_const
})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
s.freeze = [1, 2]
expected_settings = Settings({'freeze': [1, 2], 'specific': dftb_const})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)
def test_selected_atoms_with_dftb():
mol = molkit.from_smiles('CO')
s = Settings()
s.selected_atoms = ["H"]
expected_settings = Settings({
'selected_atoms': ['H'],
'specific': dftb_const
})
assert dftb.generic2specific(s, mol) == expected_settings
s.selected_atoms = indices
expected_settings = Settings({
'selected_atoms': indices,
'specific': dftb_const
})
assert str(dftb.generic2specific(s, mol)) == str(expected_settings)