:py:mod:`aiida_vasp.utils.mock_code` ==================================== .. py:module:: aiida_vasp.utils.mock_code .. autodoc2-docstring:: aiida_vasp.utils.mock_code :allowtitles: Module Contents --------------- Classes ~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`MockRegistry ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry :summary: * - :py:obj:`VaspMockRegistry ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry :summary: * - :py:obj:`MockVasp ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockVasp :summary: Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`data_path ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.data_path :summary: * - :py:obj:`get_hash ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.get_hash :summary: * - :py:obj:`copy_from_aiida ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.copy_from_aiida :summary: Data ~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`INPUT_OBJECTS ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.INPUT_OBJECTS :summary: * - :py:obj:`DEFAULT_EXCLUDED ` - .. autodoc2-docstring:: aiida_vasp.utils.mock_code.DEFAULT_EXCLUDED :summary: API ~~~ .. py:data:: INPUT_OBJECTS :canonical: aiida_vasp.utils.mock_code.INPUT_OBJECTS :value: ('POSCAR', 'INCAR', 'KPOINTS') .. autodoc2-docstring:: aiida_vasp.utils.mock_code.INPUT_OBJECTS .. py:data:: DEFAULT_EXCLUDED :canonical: aiida_vasp.utils.mock_code.DEFAULT_EXCLUDED :value: ('POTCAR', '.aiida', 'LOCPOT', 'DOSCAR', 'PCDAT', 'EIGENVAL', 'OSZICAR', 'PCDAT', 'XDATCAR', 'REPORT... .. autodoc2-docstring:: aiida_vasp.utils.mock_code.DEFAULT_EXCLUDED .. py:function:: data_path(*args: str) -> str :canonical: aiida_vasp.utils.mock_code.data_path .. autodoc2-docstring:: aiida_vasp.utils.mock_code.data_path .. py:function:: get_hash(dict_obj: dict | list) -> tuple[str, list[bytes]] :canonical: aiida_vasp.utils.mock_code.get_hash .. autodoc2-docstring:: aiida_vasp.utils.mock_code.get_hash .. py:class:: MockRegistry(base_path: str | pathlib.Path | list[str | pathlib.Path] | None = None) :canonical: aiida_vasp.utils.mock_code.MockRegistry .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.__init__ .. py:attribute:: CODE_NAME :canonical: aiida_vasp.utils.mock_code.MockRegistry.CODE_NAME :value: 'ABSTRACT' .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.CODE_NAME .. py:method:: append_search_path(path: str | pathlib.Path) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.append_search_path .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.append_search_path .. py:property:: base_path :canonical: aiida_vasp.utils.mock_code.MockRegistry.base_path :type: pathlib.Path .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.base_path .. py:property:: search_paths :canonical: aiida_vasp.utils.mock_code.MockRegistry.search_paths :type: list[pathlib.Path] .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.search_paths .. py:method:: _setup_logger(level: int = logging.INFO) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry._setup_logger .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry._setup_logger .. py:method:: scan() -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.scan .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.scan .. py:method:: get_path_by_hash(hash_val: str) -> pathlib.Path :canonical: aiida_vasp.utils.mock_code.MockRegistry.get_path_by_hash .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.get_path_by_hash .. py:method:: get_path_by_name(name: str) -> pathlib.Path :canonical: aiida_vasp.utils.mock_code.MockRegistry.get_path_by_name .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.get_path_by_name .. py:method:: extract_calc_by_path(rel_path: pathlib.Path | str, dst_path: pathlib.Path | str, include_inputs: bool = True) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.extract_calc_by_path .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.extract_calc_by_path .. py:method:: extract_calc_by_hash(hash_val: str, dst: pathlib.Path | str, include_inputs: bool = False) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.extract_calc_by_hash .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.extract_calc_by_hash .. py:method:: upload_calc(folder: pathlib.Path, rel_path: pathlib.Path | str, excluded_object: list[str] | None = None, included_object: list[str] | None = None) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.upload_calc .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.upload_calc .. py:method:: _register_folder(calc_base: pathlib.Path) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry._register_folder .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry._register_folder .. py:method:: from_env() -> aiida_vasp.utils.mock_code.MockRegistry :canonical: aiida_vasp.utils.mock_code.MockRegistry.from_env :classmethod: .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.from_env .. py:method:: compute_hash(folder: pathlib.Path) -> str :canonical: aiida_vasp.utils.mock_code.MockRegistry.compute_hash :abstractmethod: :staticmethod: .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.compute_hash .. py:method:: upload_aiida_calc(calc_node: aiida.orm.CalcJobNode, rel_path: str | pathlib.Path, excluded_names: list[str] | None = None) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.upload_aiida_calc :abstractmethod: .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.upload_aiida_calc .. py:method:: upload_aiida_work(work_node: aiida.orm.WorkChainNode, rel_path: str | pathlib.Path) -> None :canonical: aiida_vasp.utils.mock_code.MockRegistry.upload_aiida_work :abstractmethod: .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.upload_aiida_work .. py:method:: get_upload_prefix() -> str :canonical: aiida_vasp.utils.mock_code.MockRegistry.get_upload_prefix .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockRegistry.get_upload_prefix .. py:class:: VaspMockRegistry(base_path: str | pathlib.Path | list[str | pathlib.Path] | None = None) :canonical: aiida_vasp.utils.mock_code.VaspMockRegistry Bases: :py:obj:`aiida_vasp.utils.mock_code.MockRegistry` .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry.__init__ .. py:attribute:: CODE_NAME :canonical: aiida_vasp.utils.mock_code.VaspMockRegistry.CODE_NAME :value: 'VASP' .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry.CODE_NAME .. py:method:: upload_aiida_calc(calc_node: aiida.orm.CalcJobNode, rel_path: str | pathlib.Path, excluded_names: list[str] | None = None) -> None :canonical: aiida_vasp.utils.mock_code.VaspMockRegistry.upload_aiida_calc .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry.upload_aiida_calc .. py:method:: upload_aiida_work(work_node: aiida.orm.WorkChainNode, rel_path: str | pathlib.Path) -> None :canonical: aiida_vasp.utils.mock_code.VaspMockRegistry.upload_aiida_work .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry.upload_aiida_work .. py:method:: compute_hash(folder: pathlib.Path) -> str :canonical: aiida_vasp.utils.mock_code.VaspMockRegistry.compute_hash :staticmethod: .. autodoc2-docstring:: aiida_vasp.utils.mock_code.VaspMockRegistry.compute_hash .. py:class:: MockVasp(workdir: str | pathlib.Path, registry: aiida_vasp.utils.mock_code.VaspMockRegistry, vasp_cmd: str | list[str] | None = None, stdout_fname: str = 'vasp_output') :canonical: aiida_vasp.utils.mock_code.MockVasp .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockVasp .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockVasp.__init__ .. py:method:: run(debug: bool = True) -> None :canonical: aiida_vasp.utils.mock_code.MockVasp.run .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockVasp.run .. py:property:: is_runnable :canonical: aiida_vasp.utils.mock_code.MockVasp.is_runnable :type: bool .. autodoc2-docstring:: aiida_vasp.utils.mock_code.MockVasp.is_runnable .. py:function:: copy_from_aiida(name: str, node: aiida.orm.Node, dst: pathlib.Path) -> None :canonical: aiida_vasp.utils.mock_code.copy_from_aiida .. autodoc2-docstring:: aiida_vasp.utils.mock_code.copy_from_aiida