Guillaume Fraux
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...
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...
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...
## 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,...
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...
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...
`SPHERICART_OPENMP` and `SPHERICART_ENABLE_CUDA` are ignored when the compiler does not support them
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...