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wfl.descriptors package

wfl.descriptors package#

Submodules#

wfl.descriptors.quippy module#

wfl.descriptors.quippy.calculate(*args, **kwargs)#

Calculate descriptor for each config or atom

Parameters

  • inputs (iterable(Atoms)) – input quantities of type Atoms

  • outputs (OutputSpec or None) – where to write output atomic configs, or None for no output (i.e. only side-effects)

  • descs (str / list(str) / dict(Z : str / Descriptor )) – descriptor or list of descriptors (applied to all species) or dict of descriptor string for each species (key None for all species) If not per_atom, combined descriptor will be concatenated. If per_atom and Z is not None, multiple arrays entries will be created, one per Zcenter, named <key>_Z_<Zcenter>.

  • key (str) – key in Atoms.info (not per_atom) or Atoms.arrays (per_atom) to store information

  • per_atom (bool) – calculate a local (per-atom) descriptor, as opposed to global (per-config)

  • normalize (bool, default True) – normalize final vector (e.g. if contributions from multiple descriptors were concatenated)

  • composition_weight (bool, default True) – when concatenating contributions from different species for a per-config, weight each by composition fraction

  • force (bool, default False) – overwrite key if already exists

  • verbose (bool, default False) – verbose output

  • autopara_info (AutoParaInfo / dict, optional) – information for automatic parallelization

Returns

co – output configs

Return type

ConfigSet

wfl.descriptors.quippy.from_any_to_Descriptor(descriptor_src, verbose=False)#

Create quippy.descriptors.Descriptor objects

Parameters

  • descriptor_src (desc / list(desc) / dict(Zcenter : desc) / dict(Zcenter : list(desc))) –

    String to pass to quippy Descriptor. “Zcenter” denotes atomic number of the central atom”. Any “desc” value can be a string, a dict (converted to key=value string), or quippy.descriptors.Descriptor object.

    Each descriptor_src type correponds to

    • a dictionary with None as keys: one or more descriptor for for all species.

    • a dictionary with integers as keys: one or more descriptor for for each species.

    • string, dictionary or Descriptor: single descriptor

    • list: list of descriptors to concatenate

  • verbose (bool, default False) – verbose output

Returns

descs – dict of Descriptors objects

Return type

dict

Module contents#

Contents