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Improve failed perturbations handling in elastic workflow #817
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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. |
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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 toNONE
. Due to the fact thatsym_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:
fit_elastic_tensor
and raise an error if too many perturbations have failed or, in a more advanced fashion, if all the perturbations concering one kind of strain failed.What do you think? Did anybody else have these kind of issues?
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