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aiida_pseudo.groups.family.sssp

aiida_pseudo.groups.family.sssp#

Subclass of PseudoPotentialFamily designed to represent an SSSP configuration.

Module Contents#

Classes#

SsspConfiguration

Named tuple that represents an SSSP configuration.

SsspFamily

Subclass of PseudoPotentialFamily designed to represent an SSSP configuration.
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

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