Create programs.py

qcengine/programs.py

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+"""
+Imports the various compute backends
+"""
+
+from typing import Set
+
+from ..exceptions import InputError, ResourceError
+from .model import ProgramHarness
+from .adcc import AdccHarness
+from .cfour import CFOURHarness
+from .dftd3 import DFTD3Harness
+from .dftd_ng import DFTD4Harness, SDFTD3Harness
+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_frontend import TeraChemFrontEndHarness
+from .terachem_pbs import TeraChemPBSHarness
+from .torchani import TorchANIHarness
+from .turbomole import TurbomoleHarness
+from .xtb import XTBHarness
+from .gaussian import GaussianHarness
+
+
+__all__ = ["register_program", "get_program", "list_all_programs", "list_available_programs"]
+
+programs = {}
+
+
+def register_program(entry_point: ProgramHarness) -> None:
+    """
+    Register a new ProgramHarness with QCEngine.
+    """
+
+    name = entry_point.name
+    if name.lower() in programs.keys():
+        raise ValueError("{} is already a registered program.".format(name))
+
+    programs[name.lower()] = entry_point
+
+
+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")
+
+
+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
+
+
+def list_all_programs() -> Set[str]:
+    """
+    List all programs registered by QCEngine.
+    """
+    return set(programs.keys())
+
+
+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(TeraChemFrontEndHarness())
+register_program(TeraChemPBSHarness())
+register_program(GaussianHarness())
+
+# 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(SDFTD3Harness())
+register_program(GCPHarness())
+register_program(MCTCGCPHarness())
+register_program(MP2DHarness())