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QC-program keywords #239

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merged 4 commits into from
Mar 23, 2023
Merged

QC-program keywords #239

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e26131c
helper function to get program specific keywords
jthorton Mar 15, 2023
3149287
lint
jthorton Mar 15, 2023
cc03548
Add test for XTB verbosity (#244)
Yoshanuikabundi Mar 20, 2023
848100f
Merge branch 'main' into xtb_verbosity
jthorton Mar 22, 2023
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20 changes: 20 additions & 0 deletions openff/bespokefit/executor/services/qcgenerator/worker.py
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Original file line number Diff line number Diff line change
Expand Up @@ -62,6 +62,24 @@ def _select_atom(atoms: List[Atom]) -> int:
return candidate.molecule_atom_index


def _get_program_keywords(program: str) -> Dict[str, str]:
"""
Generate a set of pre-defined keywords for the calculation based on the program.
These are based on experience.

Args:
program: The name of the program which will run the calculation

Returns:
A dictionary of program specific keywords
"""
keywords = {}
if program.lower() == "xtb":
# <https://github.com/openforcefield/openff-bespokefit/issues/238>
keywords["verbosity"] = "muted"
return keywords


@celery_app.task(acks_late=True)
def compute_torsion_drive(task_json: str) -> TorsionDriveResult:
"""Runs a torsion drive using QCEngine."""
Expand Down Expand Up @@ -118,6 +136,7 @@ def compute_torsion_drive(task_json: str) -> TorsionDriveResult:
input_specification=QCInputSpecification(
model=task.model,
driver=DriverEnum.gradient,
keywords=_get_program_keywords(task.program),
),
optimization_spec=OptimizationSpecification(
procedure=task.optimization_spec.program,
Expand Down Expand Up @@ -171,6 +190,7 @@ def compute_optimization(
input_specification=QCInputSpecification(
model=task.model,
driver=DriverEnum.gradient,
keywords=_get_program_keywords(task.program),
),
initial_molecule=molecule.to_qcschema(conformer=i),
)
Expand Down