aiida_pseudo.groups.mixins.cutoffs ================================== .. py:module:: aiida_pseudo.groups.mixins.cutoffs .. autoapi-nested-parse:: Mixin that adds support of recommended cutoffs to a ``Group`` subclass, using its extras. Classes ------- .. autoapisummary:: aiida_pseudo.groups.mixins.cutoffs.RecommendedCutoffMixin Module Contents --------------- .. py:class:: RecommendedCutoffMixin Mixin that adds support of recommended cutoffs to a ``Group`` subclass, using its extras. This class assumes that the cutoffs apply to a plane-wave based code and as such the cutoffs pertain to the wave functions and the charge density. The units have to be in electronvolt. .. py:attribute:: DEFAULT_UNIT :value: 'eV' .. py:attribute:: _key_cutoffs :value: '_cutoffs' .. py:attribute:: _key_cutoffs_unit :value: '_cutoffs_unit' .. py:attribute:: _key_default_stringency :value: '_default_stringency' .. py:method:: validate_cutoffs(elements: set, cutoffs: dict) -> None :staticmethod: Validate a cutoff dictionary for a given set of elements. :param elements: set of elements for which to validate the cutoffs dictionary. :param cutoffs: dictionary with recommended cutoffs. Format: set of recommended cutoffs written as a dictionary that maps each element for which the family contains a pseudopotential to a dictionary that specifies the ``cutoff_wfc`` and ``cutoff_rho`` keys, corresponding a float value with the recommended cutoff to be used for the wave functions and charge density, respectively. For example: .. code-block:: { "Ag": { "cutoff_wfc": 50.0, "cutoff_rho": 200.0 }, ... } :raises ValueError: if the set of elements and those defined in the cutoffs do not match exactly, or if the cutoffs dictionary has an invalid format. .. py:method:: validate_cutoffs_unit(unit: str) -> None :staticmethod: Validate the cutoffs unit. The unit should be a name that is recognized by the ``pint`` library to be a unit of energy. :raises ValueError: if an invalid unit is specified. .. py:method:: validate_stringency(stringency: Optional[str]) -> None Validate a cutoff stringency. Check if the stringency is defined for the family. If no stringency input is passed, the method checks if a default stringency has been set. :param stringency: the cutoff stringency to validate. :raises ValueError: if `stringency` is equal to `None` and the family defines no default stringency. :raises ValueError: if the family does not define cutoffs for the specified stringency. .. py:method:: _get_cutoffs_dict() -> dict Return the cutoffs dictionary that maps the stringencies to the recommended cutoffs. :return: the cutoffs extra or an empty dictionary if it has not yet been set. .. py:method:: _get_cutoffs_unit_dict() -> dict Return the cutoffs units for each of the stringencies. :return: the cutoffs units extra or an empty dictionary if it has not yet been set. .. py:method:: get_default_stringency() -> str Return the default stringency if defined. :return: the default stringency. :raises ValueError: if default stringency has not been defined. .. py:method:: set_default_stringency(default_stringency: str) -> None Set the default stringency for the recommended cutoffs. :param default_stringency: the default stringency to be used for the recommended cutoffs. :raises ValueError: if the provided default stringency is not in the tuple of available cutoff stringencies for the pseudo family. :raises ValueError: if the user tries to unset the stringency by providing ``None`` as an input. .. py:method:: get_cutoff_stringencies() -> tuple Return a tuple of the available cutoff stringencies. :return: the tuple of stringencies that are defined for this family. .. py:method:: set_cutoffs(cutoffs: dict, stringency: str, unit: Optional[str] = None) -> None Set the recommended cutoffs for the pseudos in this family and a specified stringency. .. note: If, after the cutoffs have been set, there is only one stringency defined for the pseudo family, this method will automatically set this as the default. Use the ``set_default_stringency`` method to change the default when setting multiple stringencies. :param cutoffs: dictionary with recommended cutoffs. Format: set of recommended cutoffs written as a dictionary that maps each element for which the family contains a pseudopotential to a dictionary that specifies the ``cutoff_wfc`` and ``cutoff_rho`` keys, corresponding a float value with the recommended cutoff to be used for the wave functions and charge density, respectively. For example: .. code-block:: { "Ag": { "cutoff_wfc": 50.0, "cutoff_rho": 200.0 }, ... } :param stringency: the stringency corresponding to the provided cutoffs. :param unit: string definition of a unit of energy as recognized by the ``UnitRegistry`` of the ``pint`` lib. Defaults to electronvolt. :raises ValueError: if the cutoffs have an invalid format or the unit is not a valid energy unit. .. py:method:: get_cutoffs(stringency: Optional[str] = None) -> dict Return a set of cutoffs for the given stringency. :param stringency: optional stringency for which to retrieve the cutoffs. If not specified, the default stringency of the family is used. :raises ValueError: if no stringency is specified and no default stringency is defined for the family. :raises ValueError: if the requested stringency is not defined for this family. .. py:method:: delete_cutoffs(stringency: str) -> None Delete the recommended cutoffs for a specified stringency. .. note: If, after the cutoffs have been deleted, there is only one stringency defined for the pseudo family, this method will automatically set this as the default. Use the ``set_default_stringency`` method to change the default in case multiple stringencies are still defined. :param stringency: stringency for which to delete the cutoffs. :raises ValueError: if the requested stringency is not defined for this family. .. py:method:: get_cutoffs_unit(stringency: Optional[str] = None) -> str Return the cutoffs unit for the specified or family default stringency. :param stringency: optional stringency for which to retrieve the unit. If not specified, the default stringency of the family is used. :return: the string representation of the unit of the cutoffs. :raises ValueError: if no stringency is specified and no default stringency is defined for the family. :raises ValueError: if the requested stringency is not defined for this family. .. py:method:: get_recommended_cutoffs(*, elements=None, structure=None, stringency=None, unit=None) Return tuple of recommended wavefunction and density cutoffs for the given elements or ``StructureData``. .. note:: at least one and only one of arguments ``elements`` or ``structure`` should be passed. :param elements: single or tuple of elements. :param structure: a ``StructureData`` node. :param stringency: optional stringency if different from the default. :param unit: string definition of a unit of energy as recognized by the ``UnitRegistry`` of the ``pint`` lib. :return: tuple of recommended wavefunction and density cutoff. :raises ValueError: if the requested stringency is not defined for this family. :raises ValueError: if optional unit specified is invalid. :raises ValueError: if the family does not have a pseudo for one of the elements (of the structure).