pyiron_contrib.atomistics.mlip.mlipselect module

class pyiron_contrib.atomistics.mlip.mlipselect.MlipSelect(project, job_name)[source]

Bases: Mlip

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.

validate_ready_to_run()[source]

Validate that the calculation is ready to be executed. By default no generic checks are performed, but one could check that the input information is complete or validate the consistency of the input at this point.

Raises

ValueError – if ready check is unsuccessful

write_input()[source]

Write the input files for the external executable. This method has to be implemented in the individual hamiltonians.