Merge pull request #389 from OpenFreeEnergy/release-prep-1.1.0

Release : v1.1.0

.github/PULL_REQUEST_TEMPLATE/release-prep.md

@@ -0,0 +1,22 @@
+---
+name: Release preparation
+about: Prepare a new release for this package
+title: 'Release : '
+labels: 'release-prep'
+assignees: ''
+
+---
+
+To create a new release, please do the following:
+- [ ] make any changes to the repo needed to accommodate the release
+    - [ ] check `environment.yml` for any updates needed; create any issues needed to update versions in next release cycle
+- [ ] run [`rever`](https://regro.github.io/rever-docs/index.html#rever-releaser-of-versions) to generate the `CHANGELOG` entry from `news` items: `rever <version_number>`
+    - inspect `CHANGELOG`, adjust as necessary
+- [ ] merge this PR into `main`
+
+
+After you have merged this PR, please also:
+- [ ]  create a release here in GitHub, including generating detailed release notes
+    - [ ] in the summary release notes, also link to the `CHANGELOG` entry for this release in the `gufe` docs
+- [ ]  await automated PR on `conda-forge` [`gufe-feedstock` `meta.yaml`](https://github.com/conda-forge/gufe-feedstock/blob/main/recipe/meta.yaml)
+    - [ ] review and merge

docs/CHANGELOG.rst

@@ -3,3 +3,30 @@ gufe Change Log
 ===============
 
 .. current developments
+
+v1.1.0
+====================
+
+**Added:**
+
+* use rever to manage changelog
+* KeyedChain GufeTokenizable representation was added, allowing
+  GUFE objects to be deduplicated when serializing GufeTokenizables
+  (PR #286).
+* Added `to_json` and `from_json` convenience methods to GufeTokenizables
+  to more easily convert to a JSON keyed chain representation (PR #368).
+
+**Changed:**
+
+* Minimum Python version has been raised to v3.10 (PR #340)
+
+**Fixed:**
+
+* Fixed an issue where partial charges were not being read from rdkit
+  Molecules where atom level properties were not set. This occured
+  mainly when reading from an SDF file with partial charge tags (PR #312).
+* Fixed an issue where ProtocolDAG DAG order & keys were unstable /
+  non-deterministic between processes under some circumstances (PR #315).
+* Fixed a bug where edge annotations were lost when converting a ``LigandNetwork`` to graphml, all JSON codec types are now supported.
+
+

pyproject.toml

@@ -12,11 +12,10 @@ readme = "README.md"
 authors = [{name = "The OpenFE developers", email = "[email protected]"}]
 license = {text = "MIT"}
 classifiers = [
-    "Development Status :: 1 - Planning",
+    "Development Status :: 5 - Production/Stable",
     "Intended Audience :: Science/Research",
     "License :: OSI Approved :: MIT License",
     "Operating System :: POSIX",
-    "Operating System :: Microsoft :: Windows",
     "Programming Language :: Python :: 3",
     "Topic :: Scientific/Engineering :: Bio-Informatics",
     "Topic :: Scientific/Engineering :: Chemistry",