pyiron_atomistics.atomistics.job.potentials.PotentialAbstract

pyiron_atomistics.atomistics.job.potentials.PotentialAbstract#

class pyiron_atomistics.atomistics.job.potentials.PotentialAbstract(potential_df, default_df=None, selected_atoms=None)[source]#

Bases: ABC

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

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

Methods

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

find(element)

Find the potentials

find_by_name(potential_name)

find_potential_file(path)

list()

List the available potentials

Attributes

resource_plugin_name

Return the name of the folder of this plugin/code in the pyiron resources.
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

list()[source]#

List the available potentials

Returns:

of possible potentials for the element or the combination of elements

Return type:

list

abstract property resource_plugin_name: str#

Return the name of the folder of this plugin/code in the pyiron resources.

One of lammps/vasp/sphinx, to be overriden in the specific sub classes.