v5.0.0

Rigid body fitting of high-resolution structures in low-resolution cryo-electron microscopy density maps.

Version	NVIDIA 6000 Ada	AMD 7900 XTX
v4.0.4	28s	13s
opencl + non-batched	14.0s	8.9s
opencl + batched	0.48s	1.4s
cuda + non-batched	8.9s	-
cuda + batched	0.61s	-

Breaking change

• CUDA backend for GPU acceleration, install with pip install powerfit-em[cuda13x].
• Batched rotations on GPU. See docs for impact of batch size on performance.
• The progress bar not shown by default. To enable it, use the --progressbar flag. The --no-progressbar flag has been removed.
• Planned FFT, instead of construct for each rotation.

What's Changed

• change main to master in pages.yml by @AnnaEngel98 in #105
• Citing and Licensing change by @AnnaEngel98 in #106
• Some cif files do not have charge column on atoms table by @sverhoeven in #108
• CUDA backend + batched rotations on gpu by @sverhoeven in #107

Full Changelog: v4.0.4...v5.0.0