Release 2026.2.0

CHANGELOG.md

@@ -1,6 +1,15 @@
 Changelog
 =========
 
+[2026.2.0](https://github.com/openbiosim/loch/compare/2026.1.0...2026.2.0) - Sep 2026
+--------------------------------------------------------------------------------------
+
+* Restrict PME energy calculation to required force groups [#29](https://github.com/OpenBioSim/loch/pull/29).
+* Add `set_lambda` and `_precompute_lambdas` so that a sampler can be re-used across lambda values without rebuilding an OpenMM context [#30](https://github.com/OpenBioSim/loch/pull/30).
+* Resolve unit conversions once when extracting the lambda dependent non-bonded parameters, rather than per atom, which dominated sampler setup [#33](https://github.com/OpenBioSim/loch/pull/33).
+* Recount the waters in the GCMC region rather than returning a cached count that was not invalidated when the positions changed, and return the whole box count directly when no region is defined, which previously raised [#36](https://github.com/OpenBioSim/loch/pull/36).
+* Stop uploading the GCMC region centre to the GPU twice in `delete_waters` and `num_waters`, which raised on the OpenCL platform, and make `delete_waters` a no-op when no region is defined, which previously raised [#39](https://github.com/OpenBioSim/loch/pull/39).
+
 [2026.1.0](https://github.com/openbiosim/loch/compare/2025.2.0...2026.1.0) - Jun 2026
 -------------------------------------------------------------------------------------
 

pixi.toml

@@ -6,9 +6,9 @@ platforms = ["linux-64", "osx-arm64", "win-64"]
 [dependencies]
 python = ">=3.10"
 # main
-biosimspace = ">=2026.1.0,<2026.2.0"
+biosimspace = ">=2026.2.0,<2026.3.0"
 # devel
-#biosimspace = "==2026.2.0.dev"
+#biosimspace = "==2026.3.0.dev"
 loguru = "*"
 pyopencl = "*"
 

recipes/loch/recipe.yaml

@@ -20,9 +20,9 @@ requirements:
     - versioningit
   run:
     # main
-    - biosimspace >=2026.1.0,<2026.2.0
+    - biosimspace >=2026.2.0,<2026.3.0
     # devel
-    #- biosimspace ==2026.2.0.dev
+    #- biosimspace ==2026.3.0.dev
     - loguru
     - pyopencl
     - python