aiida_vasp.parsers.content_parsers.kpoints

The KPOINTS parser interface.

Contains the parsing interfaces to parsevasp used to parse KPOINTS content.

Module Contents

Classes

KpointsParser

The parser interface that enables parsing of KPOINTS content.

Functions

parsevasp_to_aiida

parsevasp to AiiDA conversion.

API

class aiida_vasp.parsers.content_parsers.kpoints.KpointsParser(*, handler: TextIO | BinaryIO | None = None, data: aiida.orm.Data | None = None, settings: dict[str, Any] | None = None, options: dict[str, Any] | None = None, raise_errors: bool = False)

Bases: aiida_vasp.parsers.content_parsers.base.BaseFileParser

The parser interface that enables parsing of KPOINTS content.

The parser is triggered by using the kpoints-kpoints quantity key. The quantity key kpoints will on the other hand parse the k-points using the XML parser.

Initialization

DEFAULT_SETTINGS = None

PARSABLE_QUANTITIES = None

_init_from_handler(handler: TextIO) → None

Initialize using a file like handler.

Parameters:

handler (file-like object) – A file like object that provides the necessary content to be parsed.

_init_from_data(data: aiida.orm.KpointsData) → None

Initialize using AiiDA KpointsData.

property kpoints: dict[str, Any] | None

Return kpoints that is ready to be consumed by the the AiiDA KpointsData.

AiiDA does not support the line mode used in VASP, so we give a warning that parsing this is not supported.

Returns:

A dict that contain keys comment, divisions, shifts, points, tetra, tetra_volume, mode centering, num_kpoints, weights and cartesian which are compatible with consumption of the initialization of the AiiDA KpointsData.

Return type:

dict

_content_data_to_content_parser() → Any

Convert an AiiDA KpointsData to a content parser instance of Kpoints from parsevasp.

Returns:

An instance of Kpoints from parsevasp.

Return type:

object

_get_kpointsdict_explicit(kpoints_data: aiida.orm.KpointsData) → dict[str, Any]

Turn Aiida KpointData into a k-points dictionary with explicit generation of points.

Parameters:

kpoints_data (object) – An AiiDA KpointsData object containing explicit k-point sets.

Returns:

A dictionary that can be used to initialize a parsevasp Kpoints instance.

Return type:

dict

static _get_kpointsdict_automatic(kpointsdata: aiida.orm.KpointsData) → dict[str, Any]

Turn Aiida KpointData into a k-point dictionary with automatic generation of points.

Parameters:

kpointsdata (object) – An AiiDA KpointsData object containing meshed k-point sets.

Returns:

A dictionary that can be used to initialize a parsevasp Kpoints instance.

Return type:

dict

aiida_vasp.parsers.content_parsers.kpoints.parsevasp_to_aiida(kpoints: parsevasp.kpoints.Kpoints, logger: Any) → dict[str, Any] | None

parsevasp to AiiDA conversion.

Generate an AiiDA data structure that can be consumed by KpointsData on initialization from the parsevasp instance of the Kpoints class.

Parameters:

• kpoints (object) – An instance of the Kpoints class in parsevasp.

• logger (object) – Logger instance for warnings and debug messages.

Returns:

A dictionary representation which are ready to be used when creating an AiiDA KpointsData instance.

Return type:

dict