Guillaume Fraux

This calculator was added in #147, but could be improved and integrated more with the rest of the code: - [ ] we would want to run the calculation over...

Tabulated pair functions calculator

5

We need some calculator that can take in one or multiple splines, and compute a per atom/per structure functions summed over neighbors. $$ < n | f > = \sum_j...

Add developer documentation about "writting a new calculator"

1

This would be the entry point of most new developers, so it would need to be quite detailed.

This would be an advanced tutorial, and could even live in the developer documentation

Running the example simulation with `mpiexec -n 2 Excimontec.exe parameters_default.txt` results in `results0.txt` looking like this: ``` Excimontec v1.0.0-rc.4 Results: Calculation time elapsed is 0.0166667 minutes. 8.98174e-05 seconds have been...

Tox v4.14.1 is no longer expanding {envtmpdir} (and potentially other variables)

20

## Issue We are using `package = external` and `package_env = build-metatensor-core` in our tox setup, and build the wheels with `pip wheel python/metatensor-core {[testenv]build_single_wheel_flags} --wheel-dir {envtmpdir}/dist` On tox 4.14.0,...

Add CI runner to check we can compile with older cmake versions

1

We had a report that the code fails to compile with cmake 3.23, which is not ideal. It would be nice to make sure we can compile the code on...

Build wheels using the abi3 tag for sphericart-jax and sphericart-torch

4

Python offers a stable ABI since version 3.2, which can be used to build wheels targetting some minimal Python version, and use it with all future Python versions, instead of...

If a user tries to build sphericart with either of these option set to `ON`, and cmake can not find the requirements, we will just print a message `Could not...