Open kai-luca opened 5 months ago
I came across a package which implements dynamic structure factor: https://dynasor.materialsmodeling.org/index.html And the related paper: https://onlinelibrary.wiley.com/doi/10.1002/adts.202000240
Thanks for the paper and the package. They do the dynamic structure factor really well. Unfortunately they use their own trajectory format for all their calculations so I would have to look into that. But I think we have two possibilities:
dynasor
as a dependency to amep
and write wrappers around our their stuff.ASE
and MDAnalysis
are used for trajectory reading and might also help us with more compatibility to other simulation data formats.
pandas
is used by them for data output. We already threw it out so it is really irrelevant.
On the other hand using their stuff and optimizing their upstream code for our use would improve both our and their code base.
So now I need your opinions on what to do.
I also think it's a better idea to implement proposal 1 after reading the advantages.
So we talked it over. Since MDAnalysis
is a full alternative data analysis framework we do not want it as a dependency.
Also we have half of the stuff dynasor
implements already implemented in amep
. So my plan now is to implement the stuff they did in dynasor in a similar way (and maybe try some optimizations).
If I manage to make some sensible optimizations I will also send them upstream to dynasor
in the spirit of open software.
Proposed new feature or change:
It turns out that a dynamical structure factor is not only really useful for glassy people but also for my breathing particles. So I'm gonna start to implement this. But first I'll have to read up a bit.