pyiron.atomistics.job.potentials module

An abstract Potential class to provide an easy access for the available potentials. Currently implemented for the OpenKim https://openkim.org database.

class pyiron.atomistics.job.potentials.PotentialAbstract(potential_df, default_df=None, selected_atoms=None)

Bases: object

The PotentialAbstract class loads a list of available potentials and sorts them. Afterwards the potentials can be accessed through:

PotentialAbstract.<Element>.<Element> or PotentialAbstract.find_potentials_set({<Element>, <Element>}

Parameters

• potential_df –

• default_df –

• selected_atoms –

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_by_name(potential_name)

list()

List the available potentials

Returns

of possible potentials for the element or the combination of elements

Return type

list

pyiron.atomistics.job.potentials.find_potential_file_base(path, resource_path_lst, rel_path)