diff --git a/CHANGELOG.md b/CHANGELOG.md index 05abd71f..2b6989d5 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,8 +8,11 @@ - Added `FixAtoms` constraint to fix specific atoms in place - Added `FixCom` constraint to prevent center of mass drift - Constraints automatically adjust degrees of freedom for accurate temperature calculations - - Full support across all integrators (NVE, NVT, NPT) and optimizers (FIRE, Gradient Descent) + - Support for NVE and NVT and optimizers (FIRE, Gradient Descent). Constraints on NPT should be used with caution. - Constraints preserved during state manipulation (slicing, splitting, concatenation) + +### 💥 Breaking Changes +* Trajectories are not wrapped anymore. MLIP models still wrapped coordinates before force evaluation but SimState.positions are not wrapped during MD. ## v0.5.0