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]
property df
property 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