pyiron_contrib.atomistics.atomicrex.interactive module

class pyiron_contrib.atomistics.atomicrex.interactive.AtomicrexInteractive(project, job_name)[source]

Bases: AtomicrexBase, InteractiveBase

property atomicrex_job_object
interactive_add_structure(structure, forces=None, params=None)[source]

This should be done when the FlattenedARProperty is reworked to use the new FlattenedStorage, which allows to resize the necessary arrays on the fly.

Wrapper around the atomicrex.Job add_ase_structure and add_library_structure methods

Parameters
  • identifier ([type]) – [description]

  • structure ([type]) – [description]

  • params ([type], optional) – [description]. Defaults to None.

interactive_calculate_gradient(parameters=None, eps=0.0001)[source]

Calculate the gradient. prepare_job needs to be called first

interactive_calculate_hessian(parameters=None, eps=0.0001)[source]

Calculate the hessian. prepare_job needs to be called first

interactive_calculate_residual()[source]

Calculate the residual. prepare_job needs to be called first

interactive_prepare_job()[source]

Writes input files and calls necessary functions of the underlying atomicrex.Job class.

run_if_interactive()[source]

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.