Python generic2specific示例

示例#1

文件： test_special_keywords.py 项目： mrauha/qmflows

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)

示例#2

文件： test_special_keywords.py 项目： mrauha/qmflows

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)

示例#3

文件： test_special_keywords.py 项目： SCM-NV/qmworks

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)

示例#4

文件： test_special_keywords.py 项目： SCM-NV/qmworks

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)

示例#5

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))

示例#6

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))

示例#7

文件： test_special_keywords.py 项目： boyuezhong/qmflows

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)

示例#8

文件： test_special_keywords.py 项目： boyuezhong/qmflows

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)