aiida_pythonjob_ins.workflows.tosca¶

WorkChains composing the TOSCA scattering-intensity operations.

Two chains, split by input rather than combined into one with an either/or port (see proposal.md and Decision 1 in design.md): a required parameter for one input (q_spacing) would be meaningless for the other, which a flat process spec cannot express honestly.

ToscaFromModesWorkChain – the stable core. Takes prepared phonon modes and nothing else as a source; independently runnable.
ToscaFromForceConstantsWorkChain – inherits ForceConstantsWorkChain (it genuinely is a force-constants-sourced chain) while composing ToscaFromModesWorkChain through AiiDA’s exposed-input/output machinery, mirroring PwBandsWorkChain exposing PwBaseWorkChain (https://github.com/aiidateam/aiida-quantumespresso/blob/main/src/aiida_quantumespresso/workflows/pw/bands.py).

ToscaFromModesWorkChain runs three provenance steps, split so that a change to one input does not invalidate the others under caching (Decision 5):

compute_intensities – a PythonJob computing the full, ungrouped line set (every atom x quantum-order x detector-angle component). Expensive; the step this design exists to make reusable.
group_spectra – a cheap calcfunction grouping/summing that line set by caller-supplied metadata keys (Decision 6).
broaden_spectra – a cheap calcfunction applying TOSCA’s resolution broadening to the grouped result (Decision 9). Broadening after grouping is exact, not approximate: the resolution operator is linear, so broaden(sum(y)) == sum(broaden(y)).

Functions¶

`group_spectra`(→ aiida.orm.XyData)	Group/sum the full TOSCA line set by the requested metadata keys.
`broaden_spectra`(→ aiida.orm.XyData)	Apply TOSCA resolution broadening to an already-grouped line set.

Module Contents¶

aiida_pythonjob_ins.workflows.tosca.group_spectra(components: aiida.orm.XyData, group_by: aiida.orm.List) → aiida.orm.XyData[source]¶

Group/sum the full TOSCA line set by the requested metadata keys.

Empty keys yield a single total line: Euphonic’s group_by() with no keys already returns a one-line Spectrum1DCollection (unlike sum(), which returns a bare Spectrum1D), so routing both cases through group_by keeps this function’s return type – and therefore the conversion back to XyData – uniform (Decision 6).

aiida_pythonjob_ins.workflows.tosca.broaden_spectra(grouped: aiida.orm.XyData, resolution_model: aiida.orm.Str) → aiida.orm.XyData[source]¶: Apply TOSCA resolution broadening to an already-grouped line set.