pyiron_atomistics.lammps.potential.LammpsPotentialFile

pyiron_atomistics.lammps.potential.LammpsPotentialFile#

class pyiron_atomistics.lammps.potential.LammpsPotentialFile(potential_df=None, default_df=None, selected_atoms=None)[source]#

Bases: 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

__init__(potential_df=None, default_df=None, selected_atoms=None)[source]#

Methods

__init__([potential_df, default_df, ...])

default()

find(element)

Find the potentials

find_by_name(potential_name)

find_default(element)

Find the potentials

find_potential_file(path)

list()

List the available potentials

Attributes

resource_plugin_name

find(element)#

Find the potentials

Parameters:

element (set, str) – element or set of elements for which you want the possible LAMMPS potentials

Returns:

of possible potentials for the element or the combination of elements

Return type:

list

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

list()#

List the available potentials

Returns:

of possible potentials for the element or the combination of elements

Return type:

list