pyiron_contrib.atomistics.mlip.lammps module

class pyiron_contrib.atomistics.mlip.lammps.LammpsMlip(project, job_name)[source]

Bases: LammpsInteractive

collect_output()[source]

Returns:

convergence_check()[source]

Validate the convergence of the calculation.

Returns

If the calculation is converged

Return type

(bool)

enable_active_learning(threshold=2.0, threshold_break=5.0)[source]

Enable active learning during MD run.

Automatically collect structures on which the potential is extrapolating.

Parameters

  • threshold (float) – select structures with extrapolation grade larger than this

  • threshold_break (float) – stop the MD run after seeing a structure with extrapolation grade larger than this

property selected_structures

structures that the potential extrapolated on during the run.

Only available if :method:`.enable_active_learning` was called and once the job has been collected.

Type

StructureStorage

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.

write_input()[source]

Call routines that generate the code specific input files

Returns:

class pyiron_contrib.atomistics.mlip.lammps.MlipInput[source]

Bases: Input

from_hdf(hdf5)[source]
Parameters

hdf5 –

Returns:

to_hdf(hdf5)[source]
Parameters

hdf5 –

Returns:

class pyiron_contrib.atomistics.mlip.lammps.MlipParameter(separator_char=' ', comment_char='#', table_name='mlip_inp')[source]

Bases: GenericParameters

load_default(file_content=None)[source]

Load defaults resets the dataset in the background to be empty