atomate2.turbomole.custodian.validators module

Module containing the custodian validators for the atomate2-turbomole package.

class atomate2.turbomole.custodian.validators.JobexGeoOptConvergedValidator

Bases: Validator

Validator for jobex run.

Validates that a GEO_OPT_CONVERGED file has been written.

check(directory='./')

Check for jobex convergence error.

Returns:

bool – is present in the directory, True otherwise

Return type:

False if jobex is converged, i.e. a GEO_OPT_CONVERGED file

class atomate2.turbomole.custodian.validators.NormalEndValidator(out_file: str)

Bases: Validator

Check for the presence of the “all done” string in the output file.

check(directory='./')

Check normal end.

Return True if an error is found, i.e. output file is not present or the “all done” string is not present in the output file.

out_file: str

class atomate2.turbomole.custodian.validators.ScfConvergedValidator(output_file: str)

Bases: Validator

Validator for scf run (ridft or dscf).

Validates the scf run is converged.

check(directory='./')

Check for scf convergence error.

Returns:

bool

Return type:

False if scf run is converged.

output_file: str