schrodinger.application.jaguar.xray.validation module

xray input validation

schrodinger.application.jaguar.xray.validation.validate_structures(spec)

Perform checks on structures:

  1. Only one structure supported

  2. Check to ensure that charge/multiplicity is consistent

Parameters:

spec (XrayInput) – Xray input instance

Raise:

JaguarRuntimeError if None or more than 1 structure provided

Raise:

WorkflowConservationError if invalid charge/mult encountered

schrodinger.application.jaguar.xray.validation.validate_basis(spec)

Perform checks on basis set:

  1. No ECP basis supported

  2. Checks that basis set is defined for all atoms in the structure.

Parameters:

spec (XrayInput) – Xray input instance

Raise:

WorkflowKeywordException for ECP basis sets

Raise:

JaguarUnsupportedBasisSet if the basis is not supported.

schrodinger.application.jaguar.xray.validation.validate_xray_elements(spec)

Check that the input structure contains all the requested xray elements

Parameters:

spec (XrayInput) – Xray input instance

Raise:

WorkflowKeywordException if xray element not present in structure