aiida_pseudo.groups.family.sssp#

Subclass of PseudoPotentialFamily designed to represent an SSSP configuration.

Classes#

`SsspConfiguration`	Named tuple that represents an SSSP configuration.
`SsspFamily`	Subclass of `PseudoPotentialFamily` designed to represent an SSSP configuration.

Module Contents#

class aiida_pseudo.groups.family.sssp.SsspConfiguration#

Bases: NamedTuple

Named tuple that represents an SSSP configuration.

version: str#

functional: str#

protocol: str#

__str__()#: Represent the configuration as a string.

class aiida_pseudo.groups.family.sssp.SsspFamily(label=None, **kwargs)#

Bases: aiida_pseudo.groups.mixins.RecommendedCutoffMixin, aiida_pseudo.groups.family.pseudo.PseudoPotentialFamily

Subclass of PseudoPotentialFamily designed to represent an SSSP configuration.

The SsspFamily is essentially a PseudoPotentialFamily with some additional constraints. It can only be used to contain the pseudo potentials and corresponding metadata of an official SSSP configuration.

_pseudo_types#

label_template = 'SSSP/{version}/{functional}/{protocol}'#

filename_template = 'SSSP_{version}_{functional}_{protocol}'#

default_configuration#

valid_configurations#

classmethod get_valid_labels() → Sequence[str]#: Return the tuple of labels of all valid SSSP configurations.

classmethod format_configuration_label(configuration: SsspConfiguration) → str#

Format a label for an SsspFamily with the required syntax.

Parameters:: configuration – the SSSP configuration
Returns:: label

classmethod format_configuration_filename(configuration: SsspConfiguration, extension: str, patch_version: str | None = None) → str#

Format the filename for a file of a particular SSSP configuration as it is available from MC Archive.

Parameters:

configuration – the SSSP configuration.
extension – the filename extension without the leading dot.
patch_version – patch version of the files which overrides the version specified in the configuration. This is necessary because we only let users specify the minor version, not install configurations with a specific patch version. The filename on the archive however will contain the patch version, so this needs to be substituted.

Returns:

filename