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_charge(element_symbol)[source]

Return charge for element. If potential does not specify a charge, raise a :class:NameError. Only makes sense for potentials with pair_style “full”.

Parameters

element_symbol (str) – short symbol for element

Returns

charge speicified for the given element

Return type

float

Raises

NameError – if potential does not specify charge for this element

get_element_id(element_symbol)[source]

Return numeric element id for element. If potential does not contain the element raise a :class:NameError. Only makes sense for potentials with pair_style “full”.

Parameters

element_symbol (str) – short symbol for element

Returns

id matching the given symbol

Return type

int

Raises

NameError – if potential does not contain this element

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