#!/usr/bin/env python3
from QUBEKit.utils.helpers import try_load
from .base_parametrisation import Parametrisation
from .openff import OpenFF
from .xml import XML
from .xml_protein import XMLProtein
AnteChamber = try_load("AnteChamber", "QUBEKit.parametrisation.antechamber")
#!/usr/bin/env python3
from QUBEKit.utils.helpers import try_load
AnteChamber = try_load("AnteChamber", "QUBEKit.parametrisation.antechamber")
OpenFF = try_load("OpenFF", "QUBEKit.parametrisation.openff")
Parametrisation = try_load("Parametrisation",
"QUBEKit.parametrisation.base_parametrisation")
XML = try_load("XML", "QUBEKit.parametrisation.xml")
XMLProtein = try_load("XMLProtein", "QUBEKit.parametrisation.xml_protein")
#!/usr/bin/env python3
from QUBEKit.utils.helpers import try_load
AnteChamber = try_load('AnteChamber', 'QUBEKit.parametrisation.antechamber')
OpenFF = try_load('OpenFF', 'QUBEKit.parametrisation.openff')
Parametrisation = try_load('Parametrisation',
'QUBEKit.parametrisation.base_parametrisation')
XML = try_load('XML', 'QUBEKit.parametrisation.xml')
XMLProtein = try_load('XMLProtein', 'QUBEKit.parametrisation.xml_protein')
#!/usr/bin/env python3
"""
Ensures that errors with particular engines are only raised if said engine is being used.
No point raising "cannot execute psi4 command" if user is using g09. See try_load docstring for info.
"""
from QUBEKit.utils.helpers import try_load
from .chargemol import Chargemol
from .gaussian import Gaussian
from .rdkit import RDKit
OpenMM = try_load("OpenMM", "QUBEKit.engines.openmm")
PSI4 = try_load("PSI4", "QUBEKit.engines.psi4")
QCEngine = try_load("QCEngine", "QUBEKit.engines.qcengine")
#!/usr/bin/env python3
from .chargemol import Chargemol
from .gaussian import Gaussian
from QUBEKit.utils.helpers import try_load
# Ensures that errors with particular engines are only raised if said engine is being used.
# No point raising "cannot execute psi4 command" if user is using g09. See try_load docstring for info.
ONETEP = try_load('ONETEP', 'QUBEKit.engines.onetep')
OpenMM = try_load('OpenMM', 'QUBEKit.engines.openmm')
PSI4 = try_load('PSI4', 'QUBEKit.engines.psi4')
QCEngine = try_load('QCEngine', 'QUBEKit.engines.qcengine')
RDKit = try_load('RDKit', 'QUBEKit.engines.rdkit')
Element = try_load('Element', 'QUBEKit.engines.rdkit')
#!/usr/bin/env python3
"""
Ensures that errors with particular engines are only raised if said engine is being used.
No point raising "cannot execute psi4 command" if user is using g09. See try_load docstring for info.
"""
from .chargemol import Chargemol
from .gaussian import Gaussian
from QUBEKit.utils.helpers import try_load
OpenMM = try_load('OpenMM', 'QUBEKit.engines.openmm')
PSI4 = try_load('PSI4', 'QUBEKit.engines.psi4')
QCEngine = try_load('QCEngine', 'QUBEKit.engines.qcengine')
RDKit = try_load('RDKit', 'QUBEKit.engines.rdkit')