pyiron.atomistics.job.structurecontainer module

class pyiron.atomistics.job.structurecontainer.StructureContainer(project, job_name)

Bases: pyiron.atomistics.job.atomistic.AtomisticGenericJob

append(structure_to_append)

Metajobs like GenericMaster, ParallelMaster, SerialMaser or ListMaster allow other jobs to be appended. In the GenericJob definition this is only a template function.

from_hdf(hdf=None, group_name=None)

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

run_if_interactive()

For jobs which executables are available as Python library, those can also be executed with a library call instead of calling an external executable. This is usually faster than a single core python job.

property structure

Returns:

to_hdf(hdf=None, group_name=None)

Store the GenericJob in an HDF5 file

Parameters

• hdf (ProjectHDFio) – HDF5 group object - optional

• group_name (str) – HDF5 subgroup name - optional