SpinW: Interfacing with PACE

stfc-lam commented 4 years ago

SpinW is a spin wave modelling code which can compute inelastic neutron scattering cross-sections.

The aim of this issue is to integrate SpinW with different projects in PACE:

[x] - Integration with Horace
[ ] - Integration with Brille. Currently a PR in spinw

When completed users should be able to define a spinw model and use it and Horace to model their measured data. The syntax envisaged is:

model = spinw();
% define model
mycut = cut_sqw('file.sqw', proj, p1bin, p2bin, p3bin, p4bin);
model_pars = {'hermit', false, 'formfact', true};
sim_cut = sqw_eval(mycut, @model_pars.horace_sqw, [{} model_pars]);

Usage with Brille would just entail changing adding {'use_brille', true} to model_pars.

cmarooney-stfc commented 3 years ago

@mducle Hi Duc - I'm just going through these early tickets, noticing that this might belong to you. If it is, could you fill in the description - desired outcomes, any related tickets? Thanks Chris

mducle commented 3 years ago

CI integration testing of Horace+SpinW done: https://github.com/pace-neutrons/pace-integration/pull/4

mducle commented 2 years ago

Blocker is an issue in Brille which means that currently magnetic excitations are not correctly interpolated for certain magnetic structures. It was decided to not merge the Brille/SpinW/Horace interfacing code until this has been fixed.

No further code changes needed in Horace but the SpinW code in this branch will need to be merged to main after the blocker above is resolved.

pace-neutrons / Pace-Project-Plan

SpinW: Interfacing with PACE #30