:py:mod:`aiida_vasp.parsers.content_parsers.vasprun` ==================================================== .. py:module:: aiida_vasp.parsers.content_parsers.vasprun .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun :allowtitles: Module Contents --------------- Classes ~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`VasprunParser ` - .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser :summary: Functions ~~~~~~~~~ .. list-table:: :class: autosummary longtable :align: left * - :py:obj:`_build_structure ` - .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun._build_structure :summary: * - :py:obj:`_invert_dict ` - .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun._invert_dict :summary: API ~~~ .. py:class:: VasprunParser(*, handler: typing.TextIO | typing.BinaryIO | None = None, data: aiida.orm.Data | None = None, settings: dict[str, typing.Any] | None = None, options: dict[str, typing.Any] | None = None, raise_errors: bool = False) :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser Bases: :py:obj:`aiida_vasp.parsers.content_parsers.base.BaseFileParser` .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser .. rubric:: Initialization .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.__init__ .. py:attribute:: OPEN_MODE :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.OPEN_MODE :value: 'rb' .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.OPEN_MODE .. py:attribute:: DEFAULT_SETTINGS :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.DEFAULT_SETTINGS :value: None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.DEFAULT_SETTINGS .. py:attribute:: PARSABLE_QUANTITIES :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.PARSABLE_QUANTITIES :value: None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.PARSABLE_QUANTITIES .. py:attribute:: ENERGY_MAPPING :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.ENERGY_MAPPING :value: None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.ENERGY_MAPPING .. py:attribute:: ENERGY_MAPPING_VASP5 :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.ENERGY_MAPPING_VASP5 :value: None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.ENERGY_MAPPING_VASP5 .. py:method:: _init_from_handler(handler: typing.BinaryIO | typing.TextIO) -> None :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser._init_from_handler .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser._init_from_handler .. py:property:: version :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.version :type: str | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.version .. py:property:: eigenvalues :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.eigenvalues :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.eigenvalues .. py:property:: occupancies :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.occupancies :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.occupancies .. py:property:: kpoints :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.kpoints :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.kpoints .. py:property:: structure :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.structure :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.structure .. py:property:: last_structure :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_structure :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_structure .. py:property:: final_structure :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_structure :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_structure .. py:property:: last_forces :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_forces :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_forces .. py:property:: final_forces :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_forces :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_forces .. py:property:: forces :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.forces :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.forces .. py:property:: last_stress :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_stress :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.last_stress .. py:property:: final_stress :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_stress :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.final_stress .. py:property:: stress :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.stress :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.stress .. py:property:: trajectory :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.trajectory :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.trajectory .. py:property:: total_energies :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.total_energies :type: dict[str, float] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.total_energies .. py:property:: energies :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.energies :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.energies .. py:method:: _energies(nosc: bool) -> dict[str, typing.Any] | None :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser._energies .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser._energies .. py:property:: projectors :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.projectors :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.projectors .. py:property:: dielectrics :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dielectrics :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dielectrics .. py:property:: born_charges :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.born_charges :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.born_charges .. py:property:: hessian :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.hessian :type: numpy.ndarray | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.hessian .. py:property:: dynmat :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dynmat :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dynmat .. py:property:: dos :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dos :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.dos .. py:property:: fermi_level :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.fermi_level :type: float | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.fermi_level .. py:property:: run_status :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.run_status :type: dict[str, bool | None] .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.run_status .. py:property:: band_properties :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.band_properties :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.band_properties .. py:property:: parameters :canonical: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.parameters :type: dict[str, typing.Any] | None .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun.VasprunParser.parameters .. py:function:: _build_structure(lattice: dict[str, typing.Any]) -> dict[str, typing.Any] :canonical: aiida_vasp.parsers.content_parsers.vasprun._build_structure .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun._build_structure .. py:function:: _invert_dict(dct: dict[typing.Any, typing.Any]) -> dict[typing.Any, typing.Any] :canonical: aiida_vasp.parsers.content_parsers.vasprun._invert_dict .. autodoc2-docstring:: aiida_vasp.parsers.content_parsers.vasprun._invert_dict