QCEngine

The QCEngine Adapter enables calculations using all QCEngine supported programs. This engine is used as a fallback for when qccompute does not have an Adapter of its own for a given program. Using QCEngine as a fallback can be deactivated by passing qcng_fallback=False to qccompute.compute().

qccompute.adapters.qcengine.QCEngineAdapter(external_program: str)

Adapter for all programs supported by QCEngine.

Source code in src/qccompute/adapters/qcengine.py

def __init__(self, external_program: str) -> None:
    super().__init__()
    self.external_program = external_program

supported_calctypes = [CalcType.energy, CalcType.gradient, CalcType.hessian] class-attribute instance-attribute

Supported calculation types.

program_version(*args) -> str

Get the program version.

Source code in src/qccompute/adapters/qcengine.py

def program_version(self, *args) -> str:
    """Get the program version."""
    from qcengine import get_program
    from qcengine.exceptions import QCEngineException

    try:
        adapter = get_program(self.external_program)
        return adapter.get_version()
    except QCEngineException as e:
        raise ExternalProgramError(
            program=self.program,
            message=f"QCEngine could not get version for program {self.external_program}.",
        ) from e