`aiida_vasp.parsers.content_parsers.kpoints`#

The KPOINTS parser interface.

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=None, data=None, settings=None, options=None)[source]#

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)[source]#

Initialize using a file like handler.

handlerobject: A file like object that provides the necessary content to be parsed.

_init_from_data(data)[source]#: Initialize using AiiDA KpointsData.

property kpoints#

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.

aiida_kpointsdict: 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.

_content_data_to_content_parser()[source]#

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

content_parserobject: An instance of Kpoints from parsevasp.

_get_kpointsdict_explicit(kpoints_data)[source]#

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

kpoints_dataobject: An AiiDA KpointsData object containing explicit k-point sets.

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

static _get_kpointsdict_automatic(kpointsdata)[source]#

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

kpoints_dataobject: An AiiDA KpointsData object containing meshed k-point sets.

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

aiida_vasp.parsers.content_parsers.kpoints.parsevasp_to_aiida(kpoints, logger)[source]#