aiida_vasp.parsers.content_parsers.potcar

POTCAR parser.

Module Contents

Classes

PotcarParser	A lightweight interface that provides access to POTCAR metadata parsing.
PotcarIo	Deals with VASP input output of POTCAR files.
MultiPotcarIo	Handle file i/o for POTCAR files with one or more potentials.

API

class aiida_vasp.parsers.content_parsers.potcar.PotcarParser(*, handler=None, data=None, settings=None, options=None)

Bases: aiida_vasp.parsers.content_parsers.base.BaseFileParser

A lightweight interface that provides access to POTCAR metadata parsing.

Similar to the other content parser for VASP in structure, but only used directly in the POTCAR handling logic.

Initialization

DEFAULT_SETTINGS = None

PARSABLE_QUANTITIES = None

_init_from_handler(handler)

Initialize using a file like handler.

handlerobject

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

property metadata

Return the metadata Potcar instance.

abstract _init_from_data(data)

No need to init from an AiiDA data structure.

abstract _content_data_to_content_parser()

Since no need to accept AiiDA data structure, no need to convert it.

class aiida_vasp.parsers.content_parsers.potcar.PotcarIo(**kwargs)

Deals with VASP input output of POTCAR files.

Instanciate with one of the following kwargs:

Parameters:

• path – (string) absolute path to the POTCAR file

• potcar_node – a PotcarData node

• potcar_file_node – a PotcarFileNode

• contents – a string with the POTCAR content

Initialization

Init from Potcar object or delegate to kwargs initializers.

init_with_kwargs(**kwargs)

Delegate initialization to _init_with - methods.

_init_with_path(file_path)

Initialize with a path.

_init_with_potcar_file_node(node)

Initialize with an existing potential file node.

_init_with_potcar_node(node)

Initialize with an existing potential node.

_init_with_contents(contents)

Initialize with a string.

property file_node

property node

property content

classmethod from_(potcar)

Determine the best guess at how the input represents a POTCAR file and construct a PotcarIo instance based on that.

__eq__(other)

class aiida_vasp.parsers.content_parsers.potcar.MultiPotcarIo(potcars=None)

Handle file i/o for POTCAR files with one or more potentials.

Initialization

append(potcar)

write(path)

classmethod read(path)

Read a POTCAR file that may contain one or more potentials into a list of PotcarIo objects.

property potcars

classmethod from_structure(structure, potentials_dict)

Create a MultiPotcarIo from an AiiDA StructureData object and a dictionary with a potential for each kind in the structure.

get_potentials_dict(structure)

Get a dictionary {kind_name: PotcarData} that would fit the structure.

If the PotcarData contained in MultiPotcarIo do not match the structure, an exception is raised.

property element_symbols

classmethod potentials_order(structure)

classmethod count_kinds(structure)

Count consecutive kinds that compose the different sites.

Returns:

[(kind_name, num), … ]