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