pyiron_base.jobs.master.interactivewrapper module
- class pyiron_base.jobs.master.interactivewrapper.InteractiveWrapper(project, job_name)
Bases:
GenericMaster- check_setup()
Checks whether certain parameters (such as plane wave cutoff radius in DFT) are changed from the pyiron standard values to allow for a physically meaningful results. This function is called manually or only when the job is submitted to the queueing system.
- collect_output()
Collect the output files of the external executable and store the information in the HDF5 file. This method has to be implemented in the individual hamiltonians.
- from_hdf(hdf=None, group_name=None)
Restore the GenericMaster from an HDF5 file
- Parameters:
hdf (ProjectHDFio) – HDF5 group object - optional
group_name (str) – HDF5 subgroup name - optional
- property ref_job
Get the reference job template from which all jobs within the ParallelMaster are generated.
- Returns:
reference job
- Return type:
- ref_job_initialize()
- set_input_to_read_only()
This function enforces read-only mode for the input classes, but it has to be implemented in the individual classes.
- to_hdf(hdf=None, group_name=None)
Store the GenericMaster in an HDF5 file
- Parameters:
hdf (ProjectHDFio) – HDF5 group object - optional
group_name (str) – HDF5 subgroup name - optional
- validate_ready_to_run()
Validate that the calculation is ready to be executed. By default no generic checks are performed, but one could check that the input information is complete or validate the consistency of the input at this point.
- Raises:
ValueError – if ready check is unsuccessful