pyiron.interactive.scipy_minimizer module

class pyiron.interactive.scipy_minimizer.Input(input_file_name=None, table_name='input')[source]

Bases: pyiron.base.generic.parameters.GenericParameters

class to control the generic input for a Sphinx calculation.

Parameters

  • input_file_name (str) – name of the input file

  • table_name (str) – name of the GenericParameters table

load_default()[source]

Loads the default file content

class pyiron.interactive.scipy_minimizer.ScipyMinimizer(project, job_name)[source]

Bases: pyiron.atomistics.job.interactivewrapper.InteractiveWrapper

collect_output()[source]

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.

interactive_close()[source]

interactive close is not implemtned for MetaJobs

property minimizer
run_static()[source]

The run static function is called by run to execute the simulation.

set_input_to_read_only()[source]

This function enforces read-only mode for the input classes, but it has to be implement in the individual classes.

to_hdf(hdf=None, group_name=None)[source]

Store the InteractiveWrapper in an HDF5 file

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

write_input()[source]

Write the input files for the external executable. This method has to be implemented in the individual hamiltonians.

class pyiron.interactive.scipy_minimizer.ScipyMinimizerOutput(job)[source]

Bases: pyiron.atomistics.job.interactive.GenericInteractiveOutput

from_hdf(hdf, group_name='output')[source]
to_hdf(hdf, group_name='output')[source]