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Migrate the package manager to
uv.Closes #771.
Some notes regarding the transition:
jaxlibrequired a bump, so bothjaxandjaxlibwere updated to the latest version.numpywas updated along with it, as well as scipy.The above was mainly done because there was some issue with
jaxlibthe version jaxlib overreact was using, anduvcould not synchronize the dependencies.Beyond that, I've also added
thermoandrichas dev dependencies, so when developing all tests have their dependency installed. This would also require addingjaxandjaxlibas test dependencies though, so if you're against this I can change it back.Test changes
These bumps made some ~50 tests fail, these were mainly related to four items:
numpy2 scalar representation changejaxArray missing dtypescipyconstant updatesTo account for the new constant values in scipy the values that depended on it were updated.
Regarding the eigenvector instability, it seems that numpy delegates this to LAPACK, and different CPU architectures could give different results, so I think it's good to remove these tests.
Even though we're not strictly testing those, we're still testing moments of inertia values, orthogonality of the axes matrix, count of symmetry elements and the final point group, so I think the relevant behaviour is still well tested.