diff --git a/NEWS.md b/NEWS.md index af9a87b8..1f14528d 100644 --- a/NEWS.md +++ b/NEWS.md @@ -1,5 +1,22 @@ # Molly.jl release notes +## v0.20.0 - Mar 2024 + +### Breaking changes +- `apply_constraints!` and `SHAKE` are removed as part of the changes to constraints. +- The `System` constructor for AtomsBase.jl systems is changed to take `force_units` and `energy_units` as keyword arguments rather than positional arguments. The defaults are consistent with the rest of Molly. +- `velocity_autocorr` is removed since `AutoCorrelationLogger` provides a more general version of this functionality. + +### New features +- Support for constraints is improved and documented with `SHAKE_RATTLE` allowing the SHAKE and RATTLE algorithms to be applied as appropriate to most simulators. `DistanceConstraint`, `disable_constrained_interactions!`, `apply_position_constraints!`, `apply_velocity_constraints!`, `check_position_constraints` and `check_velocity_constraints` are all added. Constraints are not currently compatible with GPU simulation. +- Gradients with respect to the boundary can now be calculated in some contexts. + +### Community +- A logo is added to the project. + +### Bug fixes +- A bug in `FENEBond` potential energy calculation is fixed. + ## v0.19.0 - Feb 2024 ### Breaking changes diff --git a/Project.toml b/Project.toml index ddf035ed..07d58d0c 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "Molly" uuid = "aa0f7f06-fcc0-5ec4-a7f3-a573f33f9c4c" authors = ["Joe G Greener "] -version = "0.19.0" +version = "0.20.0" [deps] Atomix = "a9b6321e-bd34-4604-b9c9-b65b8de01458"