pyiron_atomistics.sphinx.potential.SphinxJTHPotentialFile

pyiron_atomistics.sphinx.potential.SphinxJTHPotentialFile#

class pyiron_atomistics.sphinx.potential.SphinxJTHPotentialFile(xc=None, selected_atoms=None)[source]#

Bases: VaspPotentialAbstract

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:

xc (str) – Exchange correlation functional [‘PBE’, ‘LDA’]

__init__(xc=None, selected_atoms=None)[source]#

Methods

__init__([xc, selected_atoms])

add_new_element(parent_element, new_element)

Adding a new user defined element with a different POTCAR file.

default()

find(element)

Find the potentials

find_by_name(potential_name)

find_default(element)

find_potential_file(path)

list()

List the available potentials

list_potential_names()

Attributes

resource_plugin_name

add_new_element(parent_element, new_element)[source]#

Adding a new user defined element with a different POTCAR file. It is assumed that the file exists

Parameters:

  • parent_element (str) – Parent element

  • new_element (str) – Name of the new element (the name of the folder where the new POTCAR file exists

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

list()#

List the available potentials

Returns:

of possible potentials for the element or the combination of elements

Return type:

list