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)[source]

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)[source]

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)[source]
list()[source]

List the available potentials

Returns

of possible potentials for the element or the combination of elements

Return type

list