Troubleshooting failed VASP calculations in pyiron

Ligerzero 0
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I currently have failed calculations in a project that return a status of "aborted" in the jobtable generated by

proj_df = pr.job_table(); proj_df[proj_df["status"] == "aborted"].

How do I loop-restart these calculations with modified input parameters? (i.e. a modified INCAR?)

Also, does pyiron support detailed error reporting on the notebook side or is it necessary to look at the raw output files in the project folder in the terminal?

pyiron
1 Answers

To restart jobs with a different parameter do:

CHANGED_KPAR = 10
for sub_job in pr.iter_jobs():
    if sub_job.status.aborted:
        sub_job.input.incar['KPAR'] = CHANGED_KPAR
        sub_job.input.incar['SYSTEM'] = sub_job.name
        sub_job.input.incar['SIGMA'] = 0.2
        sub_job.server.queue = "cmti"
        sub_job.server.cores = NCPU
        sub_job.executable = "5.4.4_mpi_AutoReconverge"
        sub_job.run(delete_existing_job=True)
Ligerzero0
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