def _check_cavity_type(cls, cavity: str) -> str:
"""
Make sure the cavity type is GePol as this is the only kind supported.
"""
if cavity.lower() != "gepol":
raise PCMSettingError(
f"{cavity} is not a supported type only GePol is available.")
return "GePol"
def _check_solver(cls, solver: str) -> str:
"""
Make sure valid solver is passed.
"""
solvers = ["IEFPCM", "CPCM"]
if solver.upper() not in solvers:
raise PCMSettingError(
f"{solver} not supported please chose from {solvers}")
return solver.upper()
def _check_cavity_mode(cls, cavity: str) -> str:
"""
Make sure that a valid cavity mode is passed.
"""
if cavity.lower() != "implicit":
raise PCMSettingError(
f"{cavity} is not supported via QCSubmit only implicit can be used for collection based calculations."
)
return "Implicit"
def _check_codata(cls, codata: int) -> int:
"""
Make sure the codata is a valid option in PCM.
"""
datasets = [2010, 2006, 2002, 1998]
if codata not in datasets:
raise PCMSettingError(
f"{codata} is not valid only {datasets} are supported.")
return codata
def _check_units(cls, unit: str) -> str:
"""
Make sure the units are a valid option.
"""
units = ["au", "angstrom"]
if unit.lower() not in units:
raise PCMSettingError(
f"{unit} is not valid only {units} are supported.")
return unit
def _check_radii_set(cls, radiiset: str) -> str:
"""
Make sure a valid radii set is passed.
"""
radiisets = ["bondi", "uff", "allinger"]
if radiiset.lower() not in radiisets:
raise PCMSettingError(
f"{radiiset} is not a supported set please chose from {radiisets}"
)
return radiiset
def _check_solvent(cls, solvent: str) -> str:
"""
Make sure that a valid solvent from the list of supported values is passed.
"""
solvent_formula = cls._solvents.get(solvent.lower(), solvent.upper())
if solvent_formula not in cls._solvents.values():
raise PCMSettingError(
f"The solvent {solvent} is not supported please chose from the following solvents or formulas {cls._solvents.items()}"
)
return solvent_formula