custodian.feff.handlers module

This module implements specific error handler for FEFF runs.

class custodian.feff.handlers.UnconvergedErrorHandler(output_filename=’log1.dat’)

Bases: ErrorHandler

Correct the unconverged error of FEFF’s SCF calculation.

Initializes the handler with the output file to check

• Parameters

  output_filename (str) – Filename for the log1.dat file. log1.dat file contains the SCF calculation convergence information. Change this only if it is different from the default (unlikely).

check()

If the FEFF run does not converge, the check will return “TRUE”

correct()

Perform the corrections.

is_monitor(_ = Fals_ )

This class property indicates whether the error handler is a monitor, i.e., a handler that monitors a job as it is running. If a monitor-type handler notices an error, the job will be sent a termination signal, the error is then corrected, and then the job is restarted. This is useful for catching errors that occur early in the run but do not cause immediate failure.