`aiida_vasp.utils.aiida_utils`#

Utils for AiiDA.

Utilities for making working against AiiDA a bit easier. Mostly here due to historical reasons when AiiDA was rapidly developed. In the future most routines 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’.
`convert_dict_case`	Recursively convert the keys of a dictionary to lower or upper cases, returns a new dictionary.

Data#

BASIC_DATA_TYPES

API#

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

aiida_vasp.utils.aiida_utils.querybuild(cls: type, **kwargs: Any) → aiida.orm.QueryBuilder[source]#

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: str) → type[source]#: Provide access to the orm.data classes with deferred dbenv loading.

aiida_vasp.utils.aiida_utils.get_current_user() → aiida.orm.User[source]#: Get current user.

aiida_vasp.utils.aiida_utils.copy_parameter(old_parameter: aiida.orm.Dict) → aiida.orm.Dict[source]#: Assemble a new Dict.

aiida_vasp.utils.aiida_utils.displaced_structure(structure: aiida.orm.StructureData, displacement: numpy.ndarray, entry: int) → aiida.orm.StructureData[source]#

aiida_vasp.utils.aiida_utils.compressed_structure(structure: aiida.orm.StructureData, volume_change: float) → aiida.orm.StructureData[source]#

aiida_vasp.utils.aiida_utils.displace_position(structure: aiida.orm.StructureData, displacement: numpy.ndarray, entry: int) → None[source]#: Displace a position in the StructureData.

aiida_vasp.utils.aiida_utils.compress_cell(structure: aiida.orm.StructureData, volume_change: float) → None[source]#: Apply compression or tensile forces to the unit cell.

aiida_vasp.utils.aiida_utils.aiida_version() → packaging.version.Version[source]#

aiida_vasp.utils.aiida_utils.cmp_version(string: str) → packaging.version.Version[source]#

aiida_vasp.utils.aiida_utils.cmp_load_verdi_data() → Any[source]#: Load the verdi data click command group for any version since 0.11.

aiida_vasp.utils.aiida_utils.create_authinfo(computer: aiida.orm.Computer, store: bool = False) → aiida.orm.AuthInfo[source]#: Allow the current user to use the given computer.

aiida_vasp.utils.aiida_utils.cmp_get_authinfo(computer: aiida.orm.Computer) → aiida.orm.AuthInfo | None[source]#: Get an existing authinfo or None for the given computer and current user.

aiida_vasp.utils.aiida_utils.cmp_get_transport(computer: aiida.orm.Computer) → Any[source]#

aiida_vasp.utils.aiida_utils.ensure_node_first_arg(func: Callable[..., Any]) → Callable[..., Any][source]#: Decorator to load a node if it is passed as a string.

aiida_vasp.utils.aiida_utils.ensure_node_kwargs(func: Callable[..., Any]) → Callable[..., Any][source]#: Decorator to load a node if it is passed as a key word argument ends with ‘node’.

aiida_vasp.utils.aiida_utils.convert_dict_case(dict_in: dict[str, Any], recursive: bool = True, warn: bool = False, lower: bool = True, raise_convert: bool = False) → dict[str, Any][source]#

Recursively convert the keys of a dictionary to lower or upper cases, returns a new dictionary.