v0.6.0

What's Changed

💥 Breaking Changes

• Introduce PRNG to SimState and add reproducibility docs. by @CompRhys in #460
• Restore non-conflicting changes from #339 (ty linting setup) by @CompRhys in #476
• Remove StateDict type and ensure_sim_state helper by @orionarcher in #487
• Batched pairfunction cleanup by @CompRhys in #488

🎉 New Features

• Add D3 Dispersion Model by @CompRhys in #531
• Add Electrostatics using extensible extras by @CompRhys in #532
• Compose models for allegro-pol simulation by @CompRhys in #537

🐛 Bug Fixes

• Run ty in lint CI by @janosh in #339
• Enforce compatible constraints in DOF helper by @janosh in #480

🤷‍♂️ Other Changes

• Hotfix: Max pin on tables due to broken 3.11 PyTables release by @CompRhys in #461
• Implement first pass at duecredit by @CompRhys in #459
• Set root path in link check action by @CompRhys in #468
• Standardize parameter typing to float | torch.Tensor when appropriate by @CompRhys in #466
• Eliminate for-loop in build_naive_neighborhood by @CompRhys in #470
• Restore #460 seed-removal semantics after #339 by @janosh in #477
• Add n_edges memory metric to auto-batching by @orionarcher in #481
• Add batch LJ by @abhijeetgangan in #474
• Configure Basic Logging. by @CompRhys in #484
• Implement general pair-potential and pair-force by @CompRhys in #483
• Use first-party implementation of SevenNet Model Interface by @CompRhys in #467
• Bump tables version and use py314 for highest tests by @CompRhys in #486
• Fix FIRE NaN velocity sentinel corrupting retained systems during autobatcher swaps by @janosh in #490
• Consolidate branch protection rules by @CompRhys in #492
• Fix GPU memory leak from missing .detach() in model wrappers by @reillyosadchey in #491
• Pin orb <0.6 by @CompRhys in #493
• Add log line clarifying BinningAutoBatcher is initialization-only in optimize by @orionarcher in #489
• Nits rollup by @CompRhys in #501
• update momenta before integration in npt NH by @alphalm4 in #498
• Clamp Frechet log-space deformation gradient to prevent NaN from matrix_exp overflow by @janosh in #450
• Adjust test tol to resolve false positive test failures by @CompRhys in #507
• update sources to npt Nose hoover by @thomasloux in #504
• add NPTState that has a stress variable by @thomasloux in #505
• reduce number of threads to prevent overhead slowdown with LJ model running on cpu by @thomasloux in #506
• Fix FixSymmetry constraint system_idx remapping on reordered state slicing by @danielzuegner in #509
• Add Nequix model by @teddykoker in #511
• Phonopy removed dummy pbc kwarg in 3.2.0 breaking test fixture by @CompRhys in #515
• Forward max_memory_padding to _chunked_apply in optimize() by @niklashoelter in #513
• Add single atom motif edge case to the validate function by @CompRhys in #518
• Add benchmarking scripts adapted from propfolio by @CompRhys in #516
• Add pbc_wrap_batched_and_get_lattice_shifts to handle unwrapped positions in nl by @CompRhys in #519
• Fix NPT Nose-Hoover things by @alphalm4 in #520
• Remove unnecessary stress evaluation in NPTLangevin by @thomasloux in #528
• Fix state.to() not propagating dtype/device to constraints & expose angle_tolerance in symmetry pipeline by @danielzuegner in #527
• Upstream Metatomic Model by @CompRhys in #523
• Add sum model interface by @CompRhys in #530
• Batch the torch Cell List by @CompRhys in #534
• Maint to restore CI to all passing by @CompRhys in #533
• Add integration tests checking the physical observables resulting from different the integrators by @thomasloux in #521
• Remove graph-pes model integration by @craigxchen in #538
• Introduce more extensible scheme for extra properties. by @CompRhys in #464
• split instead or sequential getitem (slicing under the hood) by @thomasloux in #546
• Add isolated atom into the interface test by @CompRhys in #548
• Cut v0.6.0 release by @CompRhys in #551

New Contributors

• @reillyosadchey made their first contribution in #491
• @alphalm4 made their first contribution in #498
• @teddykoker made their first contribution in #511
• @craigxchen made their first contribution in #538

Full Changelog: v0.5.2...v0.6.0