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pace-neutrons / Pace-Project-Plan

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Other 3rd Party codes as needed: Investigate other 3rd party codes identified by users #28

Open stfc-lam opened 4 years ago

mducle commented 4 years ago

A user, T. Guidi, is currently collaborating with a scientist at Manchester University who has written a code which uses the easyspin Matlab code to calculate inelastic neutron scattering spectra of single molecule magnets. The aim to interface this code (called mint) to Horace. The code is not yet publically released.

cmarooney-stfc commented 3 years ago

@mducle Hi Duc. Following up on your comment of 18/5/20, Tatiana's collaboration may now be a bit out of date. Should we be going forward with Tatiana's lead as-is, or should we retire this? Are there any other codes that we know about that should go here? thanks CHris

mducle commented 3 years ago

@cmarooney-stfc I just asked Tatiana and it seems to be still progressing. So the code is still in testing and not released yet. Tatiana is currently testing it, but not with Horace yet, but will move to using it with Horace in the near(ish) future.

cmarooney-stfc commented 3 years ago

@mducle Thanks Duc. This moves us from the "Oh well that didn't work, think again" to "Oh no, we have to provide an interface". What should we be doing to prepare for this - or will it all just work? cheers CHris

mducle commented 3 years ago

@cmarooney-stfc I'm hoping the current interface, as used by Euphonic and SpinW would work... I think we should not do anything just at the moment, and wait for Tatiana and Mike to come back to us.

The current interface is quite minimal ("general") and I'd like to keep it that way... since tailoring it to a particular code likely means it would be less suitable for another code.