diff --git a/CHANGELOG.md b/CHANGELOG.md index c9bd1f42..6bb169ce 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,49 @@ ## Unreleased +## v0.6.1 + +This patch release upstreams the MACE and FairChem model integrations into their respective packages and delivers a focused set of correctness fixes across the neighbor-list, dispersion/electrostatics, optimizer, and IO layers. + +### ๐ŸŽ‰ New Features +* Upstream MACE model to use `mace-torch` integration by @CompRhys in [#524](https://github.com/TorchSim/torch-sim/pull/524) +* Use upstreamed FairChem model by @CompRhys in [#499](https://github.com/TorchSim/torch-sim/pull/499) +* Upstream MatterSim model integration by @CompRhys in [#565](https://github.com/TorchSim/torch-sim/pull/565) +* Check for disordered structure and raise informative error by @thomasloux in [#578](https://github.com/TorchSim/torch-sim/pull/578) + +### ๐Ÿ›  Enhancements +* Convert all kwargs to metal units in high-level `integrate` API by @curtischong in [#587](https://github.com/TorchSim/torch-sim/pull/587) +* Simplify `to_constant_volume_bins` by @curtischong in [#562](https://github.com/TorchSim/torch-sim/pull/562) +* Change `validate_model_outputs` kwarg default `check_detached` to `True` by @CompRhys in [#568](https://github.com/TorchSim/torch-sim/pull/568) +* Document post-hoc convergence check by @lil-lon in [#561](https://github.com/TorchSim/torch-sim/pull/561) +* Add more molecule test cases for consistency checking by @CompRhys in [#567](https://github.com/TorchSim/torch-sim/pull/567) +* Bump default L-BFGS `step_size` and detach optimizer-state buffers in L-BFGS / BFGS step by @niklashoelter in [#559](https://github.com/TorchSim/torch-sim/pull/559) + +### ๐Ÿ› Bug Fixes +* Fix bugs with constrained geometry optimization and `FixSymmetry` by @PascalSalzbrenner in [#552](https://github.com/TorchSim/torch-sim/pull/552) +* Fix `get_atoms_from_traj` not returning row-vector cell to ASE `Atoms` by @CompRhys in [#555](https://github.com/TorchSim/torch-sim/pull/555) +* Fix D3, Ewald, PME, DSF stress sign by @teddykoker in [#571](https://github.com/TorchSim/torch-sim/pull/571) +* Fix alchemiops dispersion/electrostatics neighbor-list issue by @CompRhys in [#560](https://github.com/TorchSim/torch-sim/pull/560) +* Fix zero dummy cell for non-periodic systems in alchemiops naive NL by @lil-lon in [#576](https://github.com/TorchSim/torch-sim/pull/576) +* Fix missing device in `FixCom` and `get_centers_of_mass()` by @sklenard in [#583](https://github.com/TorchSim/torch-sim/pull/583) +* Pull in alchemiops partial PBC fixes by @lil-lon in [#591](https://github.com/TorchSim/torch-sim/pull/591) +* Detach states in autobatchers by @niklashoelter in [#590](https://github.com/TorchSim/torch-sim/pull/590) +* Recognise Warp OOM in memory estimation and free cache before the real run by @niklashoelter in [#589](https://github.com/TorchSim/torch-sim/pull/589) +* Fix wrong default value in doc-string by @t-reents in [#572](https://github.com/TorchSim/torch-sim/pull/572) + +### ๐Ÿงน House-Keeping +* Use `ty` pre-commit hook by @CompRhys in [#574](https://github.com/TorchSim/torch-sim/pull/574) +* Better `ty` dep setup in prek for CI vs local, bump MatterSim version for molecule support by @CompRhys in [#570](https://github.com/TorchSim/torch-sim/pull/570) +* Pin `phono3py>=4.0.0` in mattersim extra by @lil-lon in [#577](https://github.com/TorchSim/torch-sim/pull/577) +* Restore code coverage badge by @CompRhys in [#558](https://github.com/TorchSim/torch-sim/pull/558) +* Make CI badge reflect required test status by @CompRhys in [#557](https://github.com/TorchSim/torch-sim/pull/557) +* Update ASE wiki URL to fix lint in CI by @curtischong in [#588](https://github.com/TorchSim/torch-sim/pull/588) + +### ๐Ÿ†• New Contributors +* @PascalSalzbrenner made their first contribution in [#552](https://github.com/TorchSim/torch-sim/pull/552) +* @sklenard made their first contribution in [#583](https://github.com/TorchSim/torch-sim/pull/583) +* @lil-lon made their first contribution in [#561](https://github.com/TorchSim/torch-sim/pull/561) + ## v0.6.0 This release is shaped by three major pushes: diff --git a/citation.cff b/citation.cff index bcf594e7..afdced78 100644 --- a/citation.cff +++ b/citation.cff @@ -19,4 +19,5 @@ license-url: https://github.com/torchsim/torch-sim/blob/main/LICENSE repository-code: https://github.com/torchsim/torch-sim url: https://github.com/torchsim/torch-sim type: software -date-released: 2025-04-02 +version: 0.6.1 +date-released: 2026-07-27 diff --git a/pyproject.toml b/pyproject.toml index 29d2cb6f..4e49380d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "torch-sim-atomistic" -version = "0.6.0" +version = "0.6.1" description = "A pytorch toolkit for calculating material properties using MLIPs" authors = [ { name = "TorchSim Maintainers", email = "torchsimatomistic@gmail.com" },