aiida_vasp.utils.aiida_utils

Utils for AiiDA.

that have now standardized in AiiDA will be removed.

Module Contents

Functions

querybuild	Instantiates and returns a QueryBuilder instance.
get_data_class	Provide access to the orm.data classes with deferred dbenv loading.
get_current_user	Get current user.
copy_parameter	Assemble a new Dict.
displaced_structure
compressed_structure
displace_position	Displace a position in the StructureData.
compress_cell	Apply compression or tensile forces to the unit cell.
aiida_version
cmp_version
cmp_load_verdi_data	Load the verdi data click command group for any version since 0.11.
create_authinfo	Allow the current user to use the given computer.
cmp_get_authinfo	Get an existing authinfo or None for the given computer and current user.
cmp_get_transport
ensure_node_first_arg	Decorator to load a node if it is passed as a string.
ensure_node_kwargs	Decorator to load a node if it is passed as a key word argument ends with ‘node’.

Data

BASIC_DATA_TYPES

API

aiida_vasp.utils.aiida_utils.BASIC_DATA_TYPES = ['core.bool', 'core.float', 'core.int', 'core.list', 'core.str', 'core.dict']

aiida_vasp.utils.aiida_utils.querybuild(cls, **kwargs)

Instantiates and returns a QueryBuilder instance.

The QueryBuilder’s path has one vertice so far, namely this class. Additional parameters (e.g. filters or a label), can be passes as keyword arguments.

Parameters:

• label – Label to give

• filters – filters to apply

• project – projections

Returns:

a QueryBuilder instance.

aiida_vasp.utils.aiida_utils.get_data_class(data_type)

Provide access to the orm.data classes with deferred dbenv loading.

aiida_vasp.utils.aiida_utils.get_current_user()

Get current user.

aiida_vasp.utils.aiida_utils.copy_parameter(old_parameter)

Assemble a new Dict.

aiida_vasp.utils.aiida_utils.displaced_structure(structure, displacement, entry)

aiida_vasp.utils.aiida_utils.compressed_structure(structure, volume_change)

aiida_vasp.utils.aiida_utils.displace_position(structure, displacement, entry)

Displace a position in the StructureData.

aiida_vasp.utils.aiida_utils.compress_cell(structure, volume_change)

Apply compression or tensile forces to the unit cell.

aiida_vasp.utils.aiida_utils.aiida_version()

aiida_vasp.utils.aiida_utils.cmp_version(string)

aiida_vasp.utils.aiida_utils.cmp_load_verdi_data()

Load the verdi data click command group for any version since 0.11.

aiida_vasp.utils.aiida_utils.create_authinfo(computer, store=False)

Allow the current user to use the given computer.

aiida_vasp.utils.aiida_utils.cmp_get_authinfo(computer)

Get an existing authinfo or None for the given computer and current user.

aiida_vasp.utils.aiida_utils.cmp_get_transport(computer)

aiida_vasp.utils.aiida_utils.ensure_node_first_arg(func)

Decorator to load a node if it is passed as a string.

aiida_vasp.utils.aiida_utils.ensure_node_kwargs(func)

Decorator to load a node if it is passed as a key word argument ends with ‘node’.