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
-
property
has_fitting_flags
¶
-
property
input_lines_md5
¶
-
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
-
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'}¶
-
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