materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
Other
167 stars 96 forks source link

Improve failed perturbations handling in elastic workflow #817

Open gpetretto opened 6 months ago

gpetretto commented 6 months ago

I have seen a few cases where some pertubations of the elastic workflow fail and the elastic tensor is still calculated since on_missing_references is set to NONE. Due to the fact that sym_reduce is True by default, the number of perturbations is already relatively small for highly symmetric systems. So, the result, although still somewhat reasonable, was wrong. I think there are a few points that could be addressed to improve the current situation:

What do you think? Did anybody else have these kind of issues?

JaGeo commented 6 months ago

Even though, I have build a force-field based elastic maker, I haven't tested it yet in so much detail but I think we should make it as safe as possible for users. Warnings and additional information on the fit should be available to the user.