aa2eef6 Improve code quality in procrustes module and add unit test.

~jmbr pushed to ~jmbr/diffusion-maps git

0b8a169 Improve code quality in procrustes module and add unit test.

~jmbr pushed to ~jmbr/diffusion-maps git

1016fea Uniformize source code with Black.

~jmbr pushed to ~jmbr/latex2anki git

47e779c Write procrustes modules to implement RMSD in a reliable way.

~jmbr pushed to ~jmbr/diffusion-maps git

7df6079 Rewrite using CuPy. Replace geometric harmonics by GP regression.

~jmbr pushed to ~jmbr/diffusion-maps git

492c231 Uniformize imports from jaxtyping module.

~jmbr pushed to ~jmbr/diffusion-maps git

12caf8d Remove development dependency on Jupyter.

~jmbr pushed to ~jmbr/diffusion-maps git

5fa1460 Focus exclusively on CuPy. Drop JAX.

~jmbr pushed to ~jmbr/diffusion-maps git

4ab3e7c Optionally return covariance of GP.

~jmbr pushed to ~jmbr/diffusion-maps git

98d090c Add specific unit test for Gaussian process regression.

~jmbr pushed to ~jmbr/diffusion-maps git

a163016 Re-enable CUDA.

~jmbr pushed to ~jmbr/diffusion-maps git

ca113e6 Minor fixes.

~jmbr pushed to ~jmbr/diffusion-maps git

f463268 Re-enable CUDA in the computation of diffusion maps.

~jmbr pushed to ~jmbr/diffusion-maps git

317423d Remove redundant pre-commit hook.

~jmbr pushed to ~jmbr/diffusion-maps git

cdd3e6b Use correct, known eigenvector as initial guess.

~jmbr pushed to ~jmbr/diffusion-maps git