pyiron.vasp.potential module

class pyiron.vasp.potential.VaspPotential(selected_atoms=None)[source]

Bases: object

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

path (str) – path to the potential list

class pyiron.vasp.potential.VaspPotentialAbstract(potential_df=None, default_df=None, selected_atoms=None)[source]

Bases: pyiron.atomistics.job.potentials.PotentialAbstract

Parameters
  • potential_df

  • default_df

  • selected_atoms

default()[source]
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_default(element)[source]
list()[source]

List the available potentials

Returns

of possible potentials for the element or the combination of elements

Return type

list

list_potential_names()[source]
class pyiron.vasp.potential.VaspPotentialFile(xc=None, selected_atoms=None)[source]

Bases: pyiron.vasp.potential.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’]

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

class pyiron.vasp.potential.VaspPotentialSetter(element_lst)[source]

Bases: object

to_dict()[source]
pyiron.vasp.potential.find_potential_file(file_name=None, xc=None, path=None, pot_path_dict=None)[source]