Guillaume Fraux
Guillaume Fraux
I'm not sure, it might never have worked
Exporting these to Python was not really the plan since we are not in the business of providing special functions implementations (and actually most of this code would be better...
> Will a new rascaline install overwrite an existing equistore-core installation? yes, unfortunately > I would be interested if we could add some logic to the setup.py file that, if...
fixed by having metatensor on PyPI!
If we add type hints, we should also add mypy (or another checker) to check that code using these types hint is correctly doing so (I don't think mypy can...
That might be better inside the equistore documentation (or even equisolve, with a sparse kernel tutorial)
> One could do reshape the components to have a name for each one that does not work, because the three components of the gradients can not be separated: one...
This has been decided and we now follow the convention in https://docs.metatensor.org/latest/atomistic/outputs.html
You can also add skcosmo to the tox environments to be able to run the tests.
You can skip tests if skcosmo is not installed (as long as it is still tested in the `all-deps` environement), see for example https://github.com/Luthaf/rascaline/blob/3a28ad0831f6f0bf6cb81defd26a47a0e25f228a/python/tests/systems/chemfiles.py#L17