aiida_gulp.data package

Submodules

aiida_gulp.data.potential module

class aiida_gulp.data.potential.EmpiricalPotential(pair_style, potential_data, **kwargs)[source]

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

Store the empirical potential data

Parameters

backend_entity (aiida.orm.implementation.BackendEntity) – the backend model supporting this entity

entry_name = 'gulp.potentials'
get_description()[source]

Return a string with a description of the node.

Returns

a description string

Return type

str

get_fitting_dict()[source]

Return a dictionary with the parameters currently set.

Return type

dict

get_input_lines()[source]
get_potential_dict()[source]

Return a dictionary with the parameters currently set.

Return type

dict

property has_fitting_flags
property input_lines_md5
classmethod list_pair_styles()[source]
classmethod load_pair_style(entry_name)[source]
property number_of_variables
property pair_style
set_data(pair_style, potential_data, fitting_data=None, additional_data=None)[source]

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

property species

aiida_gulp.data.symmetry module

class aiida_gulp.data.symmetry.SymmetryData(**kwargs)[source]

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

Stores data regarding the symmetry of a structure.

  • symmetry operations are stored on file (in the style of ArrayData)

  • the rest of the values (and the number of symmetry operators) are stored as attributes in the database

Stores the symmetry data for a structure

  • symmetry operations are stored on file (in the style of ArrayData)

  • the rest of the values are stored as attributes in the database

Parameters

data – the data to set

add_path(src_abs, dst_path)[source]
compare_operations(ops, decimal=5)[source]

Compare operations against stored ones.

Parameters
  • ops – list of (flattened) symmetry operations

  • decimal – number of decimal points to round values to

Returns

dict of differences

property data

Return the data as an AttributeDict.

data_schema = {'$schema': 'http://json-schema.org/draft-07/schema', 'additionalProperties': True, 'properties': {'basis': {'description': 'whether the symmetry operations are fractional or cartesian', 'enum': ['fractional', 'cartesian'], 'type': 'string'}, 'computation': {'description': 'details of the computation', 'type': 'object'}, 'equivalent_sites': {'description': 'mapping table to equivalent atomic sites', 'items': {'type': 'integer'}, 'type': 'array'}, 'hall_number': {'description': 'Hall number defining the symmetry group', 'maximum': 530, 'minimum': 1, 'type': ['null', 'integer']}, 'operations': {'description': 'symmetry operations, should at least include the unity operation', 'items': {'description': 'each item should be a list of [r00,r10,r20,r01,r11,r21,r02,r12,r22,t0,t1,t2]', 'items': {'type': 'number'}, 'maxItems': 12, 'minItems': 12, 'type': 'array'}, 'minItems': 1, 'type': 'array', 'uniqueItems': True}}, 'required': ['hall_number', 'operations', 'basis'], 'title': 'structure symmetry settings', 'type': 'object'}
get_description()[source]

Return a short string description of the data.

get_dict()[source]

Get dictionary of data.

property hall_number
property num_symops
set_data(data)[source]

Replace the current data with another one.

Parameters

data – The dictionary to set.

property spacegroup_info

Translate Hall number to space group type information.

Returned as an attribute dict

Module contents