pyiron.lammps.potential module

class pyiron.lammps.potential.LammpsPotential(input_file_name=None)[source]

Bases: pyiron.base.generic.parameters.GenericParameters

This module helps write commands which help in the control of parameters related to the potential used in LAMMPS simulations

copy_pot_files(working_directory)[source]
df
files
from_hdf(hdf, group_name=None)[source]

Restore the GenericParameters from an HDF5 file

Parameters:
  • hdf (ProjectHDFio) – HDF5 group object
  • group_name (str) – HDF5 subgroup name - optional
get_element_lst()[source]
remove_structure_block()[source]
to_hdf(hdf, group_name=None)[source]

Store the GenericParameters in an HDF5 file

Parameters:
  • hdf (ProjectHDFio) – HDF5 group object
  • group_name (str) – HDF5 subgroup name - optional
class pyiron.lammps.potential.LammpsPotentialFile(potential_df=None, default_df=None, selected_atoms=None)[source]

Bases: pyiron.atomistics.job.potentials.PotentialAbstract

The Potential class is derived from the PotentialAbstract class, but instead of loading the potentials from a list, the potentials are loaded from a file.

Parameters:
  • potential_df
  • default_df
  • selected_atoms
default()[source]
find_default(element)[source]

Find the potentials

Parameters:
  • element (set, str) – element or set of elements for which you want the possible LAMMPS potentials
  • path (bool) – choose whether to return the full path to the potential or just the potential name
Returns:

of possible potentials for the element or the combination of elements

Return type:

list

class pyiron.lammps.potential.PotentialAvailable(list_of_potentials)[source]

Bases: object