pyiron_contrib.atomistics.mlip.mlipjob module

class pyiron_contrib.atomistics.mlip.mlipjob.MlipJob(project, job_name)[source]

Bases: AtomisticGenericJob

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.

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

Recreates instance from the hdf5 file :param hdf: Path to the hdf5 file :type hdf: str :param group_name: Name of the group which contains the object :type group_name: str

property potential
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 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.

class pyiron_contrib.atomistics.mlip.mlipjob.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