"""
Imports the various procedure backends
"""
from typing import Set
from ..exceptions import InputError, ResourceError
from .berny import BernyProcedure
from .geometric import GeometricProcedure
from .model import ProcedureHarness
from .nwchem_opt import NWChemDriverProcedure
from .optking import OptKingProcedure
from .qcmanybody import QCManyBodyProcedure
from .torsiondrive import TorsionDriveProcedure
__all__ = ["register_procedure", "get_procedure", "list_all_procedures", "list_available_procedures"]
procedures = {}
def register_procedure(entry_point: ProcedureHarness) -> None:
"""
Register a new ProcedureHarness with QCEngine
"""
name = entry_point.name
if name.lower() in procedures.keys():
raise ValueError("{} is already a registered procedure.".format(name))
procedures[name.lower()] = entry_point
[docs]
def get_procedure(name: str) -> ProcedureHarness:
"""
Returns a procedures executor class
"""
name = name.lower()
if name not in procedures:
raise InputError(f"Procedure {name} is not registered to QCEngine.")
ret = procedures[name]
if not ret.found():
raise ResourceError(f"Procedure {name} is registered with QCEngine, but cannot be found.")
return ret
[docs]
def list_all_procedures() -> Set[str]:
"""
List all procedures registered by QCEngine.
"""
return set(procedures.keys())
[docs]
def list_available_procedures() -> Set[str]:
"""
List all procedures that can be exectued (found) by QCEngine.
"""
ret = set()
for k, p in procedures.items():
if p.found():
ret.add(k)
return ret
register_procedure(GeometricProcedure())
register_procedure(OptKingProcedure())
register_procedure(BernyProcedure())
register_procedure(QCManyBodyProcedure())
register_procedure(NWChemDriverProcedure())
register_procedure(TorsionDriveProcedure())