Guillaume Fraux
Guillaume Fraux
Can you rebase this branch? The test error should be fixed by #145.
Almost done in #57, it is still missing a part on how & where to document the calculator
> I think ideally we should take some hint from equistore. You can have e.g. labels that go "center_species" "species_neighbors_1", etc, and then match the samples or keys from a...
So my idea for this calculator would be to do the sum over pairs of the same species (allowing different splines for different species pairs). The output TensorMap would contain...
Sorry if the ping was seen as aggressive, that was not the intent! I assumed you would be well placed to understand what's going on here, and interested in knowing...
Here is a minimal reproduction repository: https://github.com/Luthaf/tox-variables I had to add a separate `tests` environment to reproduce the error, so maybe there is something more going on here.
One thing I don't understand here is that we don't have that many files to compile, so `make -j` and `make -j8` should have the same behavior (launch ~8 compilation...
Oh, right. I can see the compiler requiring a couple of GiB per file (there are a lot of torch header to parse and template to instantiate), so parallel compilation...
The code looks good, we can merge once CI is happy
This was waiting on CI to be fixed, after what I can do a quick review and merge!