v0.5.0

What's Changed

Backends

• [LAMMPS] Add conversion factor depending on the unit system by @pabloferz in #325

Saving and Restarting Simulations

• Count how many times each method is called by @pabloferz in #292
• Add functions for saving and loading simulation results by @pabloferz in #304
• Fix incorrect ordering of the ase cell by @yzjin in #306

Sampling Methods

• Allow different number of grid points along each axis by @pabloferz in #300
• Sirens sampling method by @pabloferz in #330
• Add options for abf to use pseudo inverse from numpy by @yihengwuKP in #334
• Fix padding width by @pabloferz in #333

Collective Variables

• Implementation of eRMSD (AA), eRMSD (CG) and RMSD (Kabsch) [all unweighted] by @yihengwuKP in #321

Examples and Documentation

• Fix colab link and improve wording by @pabloferz in #288
• Add spectral abf example to lammps by @gustavor101 in #332
• Upgrade HOOMD-blue and OpenMM in Colab by @pabloferz in #341
• Update notebooks to work with latest version of the precompiled Colab environment by @pabloferz in #342

Dependencies Compatibility

We try to maintain backward compatibility with our main dependencies to make sure that users are able to run in as many computational environments as possible.

• Compat option for jax devices by @pabloferz in #320
• Fix plum compatibility issue caused by 2.3.0 release by @yzjin in #324
• [compat] Handle deprecation of jax.Array.device_buffer by @pabloferz in #336
• Compat option for jax._src.core.canonicalize_shape by @pabloferz in #340

Full Changelog: v0.4.0...v0.5.0