diff --git a/.github/PULL_REQUEST_TEMPLATE/release-prep.md b/.github/PULL_REQUEST_TEMPLATE/release-prep.md new file mode 100644 index 00000000..7d30c0f3 --- /dev/null +++ b/.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 ` + - 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 diff --git a/docs/CHANGELOG.rst b/docs/CHANGELOG.rst index d29a6783..a50a0eda 100644 --- a/docs/CHANGELOG.rst +++ b/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. + + diff --git a/news/add_rever.rst b/news/add_rever.rst deleted file mode 100644 index 60a6f406..00000000 --- a/news/add_rever.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* use rever to manage changelog - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* - -**Security:** - -* diff --git a/news/backfill_new.rst b/news/backfill_new.rst deleted file mode 100644 index 61333c02..00000000 --- a/news/backfill_new.rst +++ /dev/null @@ -1,31 +0,0 @@ -**Added:** - -* 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) - -**Deprecated:** - -* - -**Removed:** - -* - -**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). - -**Security:** - -* diff --git a/news/graphml_annotations.rst b/news/graphml_annotations.rst deleted file mode 100644 index b142b305..00000000 --- a/news/graphml_annotations.rst +++ /dev/null @@ -1,23 +0,0 @@ -**Added:** - -* - -**Changed:** - -* - -**Deprecated:** - -* - -**Removed:** - -* - -**Fixed:** - -* Fixed a bug where edge annotations were lost when converting a ``LigandNetwork`` to graphml, all JSON codec types are now supported. - -**Security:** - -* diff --git a/pyproject.toml b/pyproject.toml index e54bad84..d68b3488 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,11 +12,10 @@ readme = "README.md" authors = [{name = "The OpenFE developers", email = "openfe@omsf.io"}] 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",