aiida_crystal17.gulp.data package

Submodules

aiida_crystal17.gulp.data.potential module

class aiida_crystal17.gulp.data.potential.EmpiricalPotential(pair_style, potential_data, **kwargs)

Bases: aiida.orm.nodes.data.data.Data

Store the empirical potential data

entry_name = 'gulp.potentials'

get_description()

Return a string with a description of the node.

Returns

a description string

Return type

str

get_fitting_dict()

Return a dictionary with the parameters currently set.

Return type

dict

get_input_lines()

get_potential_dict()

Return a dictionary with the parameters currently set.

Return type

dict

property has_fitting_flags

property input_lines_md5

classmethod list_pair_styles()

classmethod load_pair_style(entry_name)

property number_of_variables

property pair_style

set_data(pair_style, potential_data, fitting_data=None, additional_data=None)

Store the potential type (ex. Tersoff, EAM, LJ, ..) and data

property species

Module contents