v0.6.1

What's Changed

🤷‍♂️ Other Changes

• Get atoms from Traj didn't return row_vector_cell to atoms object. by @CompRhys in #555
• Fix bugs with constrained GeomOpt & FixSymmetry by @PascalSalzbrenner in #552
• Make CI badge reflect required test status by @CompRhys in #557
• Restore Code Coverage Badge by @CompRhys in #558
• Upstream Mace Model by @CompRhys in #524
• Use upstreamed FAIRChem model by @CompRhys in #499
• fix: detach optimizer-state buffers in L-BFGS / BFGS step by @niklashoelter in #559
• docs(optimize): document post-hoc convergence check by @lil-lon in #561
• Upstream Mattersim by @CompRhys in #565
• Add more molecule test cases for consistency checking by @CompRhys in #567
• Simplify to_constant_volume_bins by @curtischong in #562
• Change swap validate_model_outputs kwarg default check_detached to True by @CompRhys in #568
• Fix alchemiops dispersion/electrostatics nl issue. by @CompRhys in #560
• Bump mattersim minimum version to allow use with molecules/non-pbc by @CompRhys in #570
• Fix D3, Ewald, PME, DSF stress sign by @teddykoker in #571
• Fix wrong default value in doc-string by @t-reents in #572
• fix(neighbors): zero dummy cell for non-periodic systems in alchemiops naive NL by @lil-lon in #576
• fix(deps): pin phono3py>=4.0.0 in mattersim extra by @lil-lon in #577
• use ty pre-commit hook by @CompRhys in #574
• check for disordered structure by @thomasloux in #578
• Update ASE wiki URL to fix link-check in CI by @curtischong in #588
• Fix missing device in FixCom and get_centers_of_mass() by @sklenard in #583
• fix(autobatching): recognise Warp OOM in memory estimation and free cache before the real run by @niklashoelter in #589
• fix(neighbors): partial pbc and imports by @lil-lon in #591
• fix(autobatching): detach states to stop UMA autograd-graph leak (swap loop + chunked init) by @niklashoelter in #590
• Convert ts.integrate param units by @curtischong in #587
• Release v0.6.1 by @CompRhys in #595

New Contributors

• @PascalSalzbrenner made their first contribution in #552
• @lil-lon made their first contribution in #561
• @sklenard made their first contribution in #583

Full Changelog: v0.6.0...v0.6.1