pyiron_contrib.atomistics.pacemaker.job module

class pyiron_contrib.atomistics.pacemaker.job.PacemakerJob(project, job_name)[source]

Bases: GenericJob, PotentialFit

add_job_to_fitting(job_id, *args, **kwargs)[source]
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.

create_training_dataframe(_train_job_id_list: Optional[List] = None) → DataFrame[source]
property cutoff
property elements
from_hdf(hdf=None, group_name=None)[source]

Restore the GenericJob from an HDF5 file

Parameters

  • hdf (ProjectHDFio) – HDF5 group object - optional

  • group_name (str) – HDF5 subgroup name - optional

get_current_potential_filename()[source]
get_final_potential_filename()[source]
get_final_potential_filename_ace()[source]
get_lammps_potential()[source]

Return a pyiron compatible dataframe that defines a potential to be used with a Lammps job (or subclass thereof).

Returns

contains potential information to be used with a Lammps job.

Return type

DataFrame

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

Store the GenericJob 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.