Euphonic Calculations: Implement analytic powder-averaged incoherent spectra in Euphonic

[ajjackson]

Blocking #24

This is essentially a port of the method implemented in Abins to the framework of Euphonic.

It is likely to be held back by the complicated design of Abins, which includes caching and achieves some processes via side-effects. It may be necessary to escalate the priority of an existing goal, refactoring this to a more explicit "functional" design.

Abins refactoring work has been progressing to unblock this. The first two stages of major Abins refactoring

• renaming/reorganising
• overhauling data classes
  have been completed.

The remaining stage is to overhaul the caching system and related data flow. (#165 )

[cmarooney-stfc]

@ajjackson Hi Adam, I'm looking through the project board, and this one has been blocking for a long time. Could you say what the plans are for this? It would be good to reference the work noted in the description through its tickets. thanks Chris - I've not commented on #68 separately but it would be useful to do the same for that ticket.

[ajjackson]

This is the proposal to move some existing Abins functionality into the Euphonic package. (Specifically, the computation of incoherent spectra with analytic powder-averaging equations.) It is blocked by other work on Abins:

• Some general refactoring which is scheduled to happen later this year (Abins: Refactoring - caching, data flow #165 )
• The integration of Euphonic with Mantid/Abins for calculation of Density of States and/or coherent spectra from force constants data. This work has recently started but it is anticipated that some of the packaging aspects will take time to resolve. (Mantid: use Euphonic for force constant import to SimulatedDensityOfStates algorithm #166)

[cmarooney-stfc]

@ajjackson Thanks Adam. Do you have ticket numbers for the two bullet-pointed tasks you mention? That will help us keep track of the process

[ajjackson]

I've been treating these as part of Abins project management rather than PACE project management, but I can create PACE tickets if that helps.

[cmarooney-stfc]

@ajjackson As we're tracking this in the pace board and it is a euphonic implementation, I think some of this would be useful. While the Abins refactor is strictly not part of that, it is impacting Euphonic so it would be useful to track it. Thanks for creating the pace tickets. If you think it's helpful, you could cross-reference to abins

[ajjackson]

Issues have now been created and links added to earlier posts.