:py:mod:`aiida_vasp.data.potcar`
================================

.. py:module:: aiida_vasp.data.potcar

.. autodoc2-docstring:: aiida_vasp.data.potcar
   :allowtitles:

Module Contents
---------------

Classes
~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`PotcarGroup <aiida_vasp.data.potcar.PotcarGroup>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarGroup
          :summary:
   * - :py:obj:`PotcarWalker <aiida_vasp.data.potcar.PotcarWalker>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker
          :summary:
   * - :py:obj:`PotcarMetadataMixin <aiida_vasp.data.potcar.PotcarMetadataMixin>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin
          :summary:
   * - :py:obj:`VersioningMixin <aiida_vasp.data.potcar.VersioningMixin>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin
          :summary:
   * - :py:obj:`PotcarFileData <aiida_vasp.data.potcar.PotcarFileData>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData
          :summary:
   * - :py:obj:`PotcarData <aiida_vasp.data.potcar.PotcarData>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData
          :summary:

Functions
~~~~~~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`migrate_potcar_group <aiida_vasp.data.potcar.migrate_potcar_group>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.migrate_potcar_group
          :summary:
   * - :py:obj:`normalize_potcar_contents <aiida_vasp.data.potcar.normalize_potcar_contents>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.normalize_potcar_contents
          :summary:
   * - :py:obj:`sha512_potcar <aiida_vasp.data.potcar.sha512_potcar>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.sha512_potcar
          :summary:
   * - :py:obj:`temp_dir <aiida_vasp.data.potcar.temp_dir>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.temp_dir
          :summary:
   * - :py:obj:`temp_potcar <aiida_vasp.data.potcar.temp_potcar>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.temp_potcar
          :summary:
   * - :py:obj:`extract_tarfile <aiida_vasp.data.potcar.extract_tarfile>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.extract_tarfile
          :summary:
   * - :py:obj:`by_older <aiida_vasp.data.potcar.by_older>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.by_older
          :summary:
   * - :py:obj:`by_user <aiida_vasp.data.potcar.by_user>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.by_user
          :summary:

Data
~~~~

.. list-table::
   :class: autosummary longtable
   :align: left

   * - :py:obj:`POTCAR_FAMILY_TYPE <aiida_vasp.data.potcar.POTCAR_FAMILY_TYPE>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.POTCAR_FAMILY_TYPE
          :summary:
   * - :py:obj:`OLD_POTCAR_FAMILY_TYPE <aiida_vasp.data.potcar.OLD_POTCAR_FAMILY_TYPE>`
     - .. autodoc2-docstring:: aiida_vasp.data.potcar.OLD_POTCAR_FAMILY_TYPE
          :summary:

API
~~~

.. py:data:: POTCAR_FAMILY_TYPE
   :canonical: aiida_vasp.data.potcar.POTCAR_FAMILY_TYPE
   :value: 'vasp.potcar'

   .. autodoc2-docstring:: aiida_vasp.data.potcar.POTCAR_FAMILY_TYPE

.. py:data:: OLD_POTCAR_FAMILY_TYPE
   :canonical: aiida_vasp.data.potcar.OLD_POTCAR_FAMILY_TYPE
   :value: 'data.vasp.potcar.family'

   .. autodoc2-docstring:: aiida_vasp.data.potcar.OLD_POTCAR_FAMILY_TYPE

.. py:class:: PotcarGroup(label: typing.Optional[str] = None, user: typing.Optional[aiida.orm.User] = None, description: str = '', type_string: typing.Optional[str] = None, time: typing.Optional[datetime.datetime] = None, extras: typing.Optional[typing.Dict[str, typing.Any]] = None, backend: typing.Optional[aiida.orm.implementation.StorageBackend] = None)
   :canonical: aiida_vasp.data.potcar.PotcarGroup

   Bases: :py:obj:`aiida.orm.Group`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarGroup

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarGroup.__init__

.. py:function:: migrate_potcar_group()
   :canonical: aiida_vasp.data.potcar.migrate_potcar_group

   .. autodoc2-docstring:: aiida_vasp.data.potcar.migrate_potcar_group

.. py:function:: normalize_potcar_contents(potcar_contents)
   :canonical: aiida_vasp.data.potcar.normalize_potcar_contents

   .. autodoc2-docstring:: aiida_vasp.data.potcar.normalize_potcar_contents

.. py:function:: sha512_potcar(potcar_contents)
   :canonical: aiida_vasp.data.potcar.sha512_potcar

   .. autodoc2-docstring:: aiida_vasp.data.potcar.sha512_potcar

.. py:function:: temp_dir()
   :canonical: aiida_vasp.data.potcar.temp_dir

   .. autodoc2-docstring:: aiida_vasp.data.potcar.temp_dir

.. py:function:: temp_potcar(contents)
   :canonical: aiida_vasp.data.potcar.temp_potcar

   .. autodoc2-docstring:: aiida_vasp.data.potcar.temp_potcar

.. py:function:: extract_tarfile(file_path)
   :canonical: aiida_vasp.data.potcar.extract_tarfile

   .. autodoc2-docstring:: aiida_vasp.data.potcar.extract_tarfile

.. py:function:: by_older(left, right)
   :canonical: aiida_vasp.data.potcar.by_older

   .. autodoc2-docstring:: aiida_vasp.data.potcar.by_older

.. py:function:: by_user(left, right)
   :canonical: aiida_vasp.data.potcar.by_user

   .. autodoc2-docstring:: aiida_vasp.data.potcar.by_user

.. py:class:: PotcarWalker(path)
   :canonical: aiida_vasp.data.potcar.PotcarWalker

   Bases: :py:obj:`object`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker.__init__

   .. py:method:: walk()
      :canonical: aiida_vasp.data.potcar.PotcarWalker.walk

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker.walk

   .. py:method:: file_dispatch(root, dirs, file_name)
      :canonical: aiida_vasp.data.potcar.PotcarWalker.file_dispatch

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker.file_dispatch

   .. py:method:: handle_tarfile(dirs, file_path)
      :canonical: aiida_vasp.data.potcar.PotcarWalker.handle_tarfile
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarWalker.handle_tarfile

.. py:class:: PotcarMetadataMixin
   :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin

   Bases: :py:obj:`object`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin

   .. py:attribute:: _query_label
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin._query_label
      :value: 'label'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin._query_label

   .. py:method:: query_by_attrs(query=None, **kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.query_by_attrs
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.query_by_attrs

   .. py:method:: find(**kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.find
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.find

   .. py:method:: find_one(**kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.find_one
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.find_one

   .. py:method:: exists(**kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.exists
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.exists

   .. py:property:: sha512
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.sha512

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.sha512

   .. py:property:: title
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.title

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.title

   .. py:property:: functional
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.functional

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.functional

   .. py:property:: element
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.element

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.element

   .. py:property:: symbol
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.symbol

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.symbol

   .. py:property:: original_file_name
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.original_file_name

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.original_file_name

   .. py:property:: full_name
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.full_name

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.full_name

   .. py:property:: potential_set
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.potential_set

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.potential_set

   .. py:method:: verify_unique()
      :canonical: aiida_vasp.data.potcar.PotcarMetadataMixin.verify_unique

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarMetadataMixin.verify_unique

.. py:class:: VersioningMixin
   :canonical: aiida_vasp.data.potcar.VersioningMixin

   Bases: :py:obj:`object`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin

   .. py:attribute:: _HAS_MODEL_VERSIONING
      :canonical: aiida_vasp.data.potcar.VersioningMixin._HAS_MODEL_VERSIONING
      :value: True

      .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin._HAS_MODEL_VERSIONING

   .. py:attribute:: _VERSION
      :canonical: aiida_vasp.data.potcar.VersioningMixin._VERSION
      :value: None

      .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin._VERSION

   .. py:method:: set_version()
      :canonical: aiida_vasp.data.potcar.VersioningMixin.set_version

      .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin.set_version

   .. py:property:: model_version
      :canonical: aiida_vasp.data.potcar.VersioningMixin.model_version

      .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin.model_version

   .. py:method:: old_versions_in_db()
      :canonical: aiida_vasp.data.potcar.VersioningMixin.old_versions_in_db
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.VersioningMixin.old_versions_in_db

.. py:class:: PotcarFileData(*args, **kwargs)
   :canonical: aiida_vasp.data.potcar.PotcarFileData

   Bases: :py:obj:`aiida_vasp.data.archive.ArchiveData`, :py:obj:`aiida_vasp.data.potcar.PotcarMetadataMixin`, :py:obj:`aiida_vasp.data.potcar.VersioningMixin`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.__init__

   .. py:attribute:: _query_label
      :canonical: aiida_vasp.data.potcar.PotcarFileData._query_label
      :value: 'potcar_file'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData._query_label

   .. py:attribute:: _query_type_string
      :canonical: aiida_vasp.data.potcar.PotcarFileData._query_type_string
      :value: 'data.vasp.potcar_file.'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData._query_type_string

   .. py:attribute:: _plugin_type_string
      :canonical: aiida_vasp.data.potcar.PotcarFileData._plugin_type_string
      :value: 'data.vasp.potcar_file.PotcarFileData.'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData._plugin_type_string

   .. py:attribute:: _VERSION
      :canonical: aiida_vasp.data.potcar.PotcarFileData._VERSION
      :value: 1

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData._VERSION

   .. py:method:: init_with_kwargs(**kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.init_with_kwargs

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.init_with_kwargs

   .. py:method:: _init_with_file(filepath)
      :canonical: aiida_vasp.data.potcar.PotcarFileData._init_with_file

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData._init_with_file

   .. py:method:: add_file(src_abs, dst_filename=None)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.add_file

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.add_file

   .. py:method:: get_file_sha512(path)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_file_sha512
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_file_sha512

   .. py:method:: get_contents_sha512(contents)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_contents_sha512
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_contents_sha512

   .. py:method:: store(*args, **kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.store

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.store

   .. py:method:: get_file_obj()
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_file_obj

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_file_obj

   .. py:method:: get_file_obj_and_tar_obj()
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_file_obj_and_tar_obj

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_file_obj_and_tar_obj

   .. py:method:: export_archive(archive, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.export_archive

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.export_archive

   .. py:method:: export_file(path, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.export_file

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.export_file

   .. py:method:: get_content()
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_content

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_content

   .. py:method:: get_or_create(filepath)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_or_create
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_or_create

   .. py:method:: get_or_create_from_contents(contents)
      :canonical: aiida_vasp.data.potcar.PotcarFileData.get_or_create_from_contents
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarFileData.get_or_create_from_contents

.. py:class:: PotcarData(**kwargs)
   :canonical: aiida_vasp.data.potcar.PotcarData

   Bases: :py:obj:`aiida.orm.Data`, :py:obj:`aiida_vasp.data.potcar.PotcarMetadataMixin`, :py:obj:`aiida_vasp.data.potcar.VersioningMixin`

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData

   .. rubric:: Initialization

   .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.__init__

   .. py:attribute:: _query_label
      :canonical: aiida_vasp.data.potcar.PotcarData._query_label
      :value: 'potcar'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._query_label

   .. py:attribute:: _query_type_string
      :canonical: aiida_vasp.data.potcar.PotcarData._query_type_string
      :value: 'data.vasp.potcar.'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._query_type_string

   .. py:attribute:: _plugin_type_string
      :canonical: aiida_vasp.data.potcar.PotcarData._plugin_type_string
      :value: 'data.vasp.potcar.PotcarData.'

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._plugin_type_string

   .. py:attribute:: _VERSION
      :canonical: aiida_vasp.data.potcar.PotcarData._VERSION
      :value: 1

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._VERSION

   .. py:method:: set_potcar_file_node(potcar_file_node)
      :canonical: aiida_vasp.data.potcar.PotcarData.set_potcar_file_node

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.set_potcar_file_node

   .. py:method:: find_file_node()
      :canonical: aiida_vasp.data.potcar.PotcarData.find_file_node

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.find_file_node

   .. py:method:: store(*args, **kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarData.store

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.store

   .. py:method:: get_or_create(file_node)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_or_create
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_or_create

   .. py:method:: get_or_create_from_file(file_path)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_or_create_from_file
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_or_create_from_file

   .. py:method:: get_or_create_from_contents(contents)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_or_create_from_contents
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_or_create_from_contents

   .. py:method:: file_not_uploaded(file_path)
      :canonical: aiida_vasp.data.potcar.PotcarData.file_not_uploaded
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.file_not_uploaded

   .. py:method:: get_family_names()
      :canonical: aiida_vasp.data.potcar.PotcarData.get_family_names

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_family_names

   .. py:method:: get_potcar_group(group_name)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_potcar_group
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_potcar_group

   .. py:method:: get_potcar_groups(filter_elements=None, filter_symbols=None)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_potcar_groups
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_potcar_groups

   .. py:method:: get_potcars_dict(elements, family_name, mapping=None, auto_migrate=True)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_potcars_dict
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_potcars_dict

   .. py:method:: query_by_attrs(query=None, **kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarData.query_by_attrs
      :classmethod:

   .. py:method:: get_full_names(family_name=None, element=None)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_full_names
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_full_names

   .. py:method:: get_potcars_from_structure(structure, family_name, mapping=None)
      :canonical: aiida_vasp.data.potcar.PotcarData.get_potcars_from_structure
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_potcars_from_structure

   .. py:method:: _prepare_group_for_upload(group_name, group_description=None, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarData._prepare_group_for_upload
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._prepare_group_for_upload

   .. py:method:: upload_potcar_family(source, group_name, group_description=None, stop_if_existing=True, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarData.upload_potcar_family
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.upload_potcar_family

   .. py:method:: _try_upload_potcars(file_paths, stop_if_existing=True, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarData._try_upload_potcars
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData._try_upload_potcars

   .. py:method:: export_family_folder(family_name, path=None, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarData.export_family_folder
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.export_family_folder

   .. py:method:: export_family_archive(family_name, path=None, dry_run=False)
      :canonical: aiida_vasp.data.potcar.PotcarData.export_family_archive
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.export_family_archive

   .. py:method:: get_content()
      :canonical: aiida_vasp.data.potcar.PotcarData.get_content

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.get_content

   .. py:method:: find(**kwargs)
      :canonical: aiida_vasp.data.potcar.PotcarData.find
      :classmethod:

      .. autodoc2-docstring:: aiida_vasp.data.potcar.PotcarData.find