Source code for qcengine.programs.base

Imports the various compute backends

from typing import Set

from ..exceptions import InputError, ResourceError
from .adcc import AdccHarness
from .cfour import CFOURHarness
from .dftd3 import DFTD3Harness
from .dftd4 import DFTD4Harness
from .gamess import GAMESSHarness
from .gcp import GCPHarness, MCTCGCPHarness
from .molpro import MolproHarness
from .mopac import MopacHarness
from .mp2d import MP2DHarness
from .mrchem import MRChemHarness
from .nwchem import NWChemHarness
from .openmm import OpenMMHarness
from .psi4 import Psi4Harness
from .qchem import QChemHarness
from .qcore import EntosHarness, QcoreHarness
from .rdkit import RDKitHarness
from .terachem import TeraChemHarness
from .terachem_pbs import TeraChemPBSHarness
from .torchani import TorchANIHarness
from .turbomole import TurbomoleHarness
from .xtb import XTBHarness

__all__ = ["register_program", "get_program", "list_all_programs", "list_available_programs"]

programs = {}

[docs]def register_program(entry_point: "ProgramHarness") -> None: """ Register a new ProgramHarness with QCEngine. """ name = if name.lower() in programs.keys(): raise ValueError("{} is already a registered program.".format(name)) programs[name.lower()] = entry_point
[docs]def unregister_program(name: str) -> None: """ Unregisters a given program. """ ret = programs.pop(name.lower(), None) if ret is None: raise KeyError(f"Program {name} is not registered with QCEngine")
[docs]def get_program(name: str, check: bool = True) -> "ProgramHarness": """ Returns a program's executor class Parameters ---------- check ``True`` Do raise error if program not found. ``False`` is handy for the specialized case of calling non-execution methods (like parsing for testing) on the returned ``Harness``. """ name = name.lower() if name not in programs: raise InputError(f"Program {name} is not registered to QCEngine.") ret = programs[name] if check: try: ret.found(raise_error=True) except ModuleNotFoundError as err: raise ResourceError(f"Program {name} is registered with QCEngine, but cannot be found.") from err return ret
[docs]def list_all_programs() -> Set[str]: """ List all programs registered by QCEngine. """ return set(programs.keys())
[docs]def list_available_programs() -> Set[str]: """ List all programs that can be exectued (found) by QCEngine. """ ret = set() for k, p in programs.items(): if p.found(): ret.add(k) return ret
# Quantum register_program(AdccHarness()) register_program(CFOURHarness()) register_program(EntosHarness()) # Duplicate of Qcore harness to transition the namespace, to be deprecated register_program(GAMESSHarness()) register_program(MRChemHarness()) register_program(MolproHarness()) register_program(NWChemHarness()) register_program(Psi4Harness()) register_program(QChemHarness()) register_program(QcoreHarness()) register_program(TeraChemHarness()) register_program(TurbomoleHarness()) register_program(TeraChemPBSHarness()) # Semi-empirical register_program(MopacHarness()) register_program(XTBHarness()) # AI register_program(TorchANIHarness()) # Molecular Mechanics register_program(RDKitHarness()) register_program(OpenMMHarness()) # Analytical Corrections register_program(DFTD3Harness()) register_program(DFTD4Harness()) register_program(GCPHarness()) register_program(MCTCGCPHarness()) register_program(MP2DHarness())