Marcel

Thanks! I think the reason that it shows up in `Run` is that on instantiation of the workers, it attempts to load the dataset by `name` (not `filename`), so it...

Thanks for reporting! This is indeed an edge case, but I'll try to fix it when I overhaul `Dataset`.

Hm, newer versions of `joblib` may also be the culprit.

Hello everyone, Sorry for barging in on this PR with some PR 😄, but I thought I'd highlight some developments that may be of interest to this discussion! I talked...

Hey, The equations in the paper look indeed fine, but for heat flux, you need to be rather careful about indexing, as @brucefan1983 pointed out above: The heat flux is...

Sorry, I'm not so familiar with the internals of the `nequip` code -- what you need to do to compute the virial for atom `j` is to sum up all...

For dumping numpy stuff with json, use the `hilde` stuff, https://gitlab.com/flokno/hilde/blob/cli/hilde/helpers/converters.py.