schrodinger.application.jaguar.rotation_barriers_validation module

rotation_barriers input validation and specialized Exceptions

exception schrodinger.application.jaguar.rotation_barriers_validation.NoRotatableBondsError

Bases: JaguarUserFacingException

No rotatable bonds found in input molecule.

exception schrodinger.application.jaguar.rotation_barriers_validation.BarrierCalculationError(message: str, stage: str)

Bases: JaguarUserFacingException

Error occurred during barrier calculation.

__init__(message: str, stage: str)

schrodinger.application.jaguar.rotation_barriers_validation.check_conflicts(all_keywords: dict[str, WorkflowKeyword]) → bool

Check for conflicts between set keywords and either fail or update keywords in place to resolve conflicts.

Parameters:

all_keywords – all the rotation_barriers keywords set. Updated in place.

Raises:

WorkflowKeywordConflictError – if conflicting values found.

Returns:

True otherwise

schrodinger.application.jaguar.rotation_barriers_validation.validate_structures(spec)

Perform a check to ensure that charge/multiplicity are consistent for all structures passed to rotation_barriers.

Also check that MLFF, if used, is supported. If unsupported, switch to xTB if there is only one structure and print a warning when there are multiple structures (these will be later split into single structure rotation_barriers.py jobs).

Parameters:

spec (RotationBarriersInput) – RotationBarriers input instance

Raise:

WorkflowConservationError if any test fails.