From 1133a867dcb837eb64e077717c04bd993ad8996f Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 13:27:15 +0100 Subject: [PATCH 1/6] Updated to Bacting 1.0.10, requiring at least Java 21 --- README.md | 2 +- pyproject.toml | 2 +- src/pybacting/api.py | 5 ++++- 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 8d5146a..0362981 100644 --- a/README.md +++ b/README.md @@ -31,7 +31,7 @@ print(pybacting.from_smiles("COC")) ## Installation -Before installing, you'll need to make sure Maven (`mvn`) and Java 17 are available on your +Before installing, you'll need to make sure Maven (`mvn`) and Java 21 are available on your path. If you're on mac, use `brew install maven`. ```shell diff --git a/pyproject.toml b/pyproject.toml index 1db10cb..8f9416f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -5,7 +5,7 @@ build-backend = "setuptools.build_meta:__legacy__" [tool.black] line-length = 100 -target-version = ["py37", "py38", "py39", "py310"] +target-version = ["py38", "py39", "py310", "py311", "py312"] [tool.isort] profile = "black" diff --git a/src/pybacting/api.py b/src/pybacting/api.py index 4693d27..19371ac 100644 --- a/src/pybacting/api.py +++ b/src/pybacting/api.py @@ -24,7 +24,7 @@ ] WORKSPACE = "." -VERSION = "1.0.7" +VERSION = "1.0.10" # The ones marked with "no" can't be loaded because they are POM-only # artifacts. See the excellent explanation given by @ctrueden why at: @@ -53,6 +53,9 @@ ) config.endpoints.extend(endpoints) +# We need at least Java 21 +config.set_java_constraints(version="21") + # Connecting to the JVM is usually done implicitly, but since spreading # the endpoints and instantiation across many classes causes a problem, # it's better to consolidate them here and make instantiation explicit From 886cfab9265efae5c552e45429e21270c096aa3a Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 13:35:02 +0100 Subject: [PATCH 2/6] The extras 'web' is not available (py 3.13 on Debian) --- tox.ini | 2 -- 1 file changed, 2 deletions(-) diff --git a/tox.ini b/tox.ini index ff99c06..20a1817 100644 --- a/tox.ini +++ b/tox.ini @@ -139,8 +139,6 @@ commands = deps = xdoctest pygments -extras = - web [testenv:coverage-report] deps = coverage From 9316f3d54f608ab9557782c73adb0d238887683e Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 13:42:56 +0100 Subject: [PATCH 3/6] Updated GH actions --- .github/workflows/tests.yml | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 98ad02f..e704d87 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -13,14 +13,14 @@ jobs: matrix: python-version: [ "3.8", "3.12" ] steps: - - uses: actions/checkout@v4 - - name: Set up Java 17 - uses: actions/setup-java@v4 + - uses: actions/checkout@v6 + - name: Set up Java 21 + uses: actions/setup-java@v5 with: distribution: temurin - java-version: 17 + java-version: 21 - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v5 + uses: actions/setup-python@v6 with: python-version: ${{ matrix.python-version }} - name: Install dependencies @@ -40,14 +40,14 @@ jobs: matrix: python-version: [ "3.8", "3.12" ] steps: - - uses: actions/checkout@v4 - - name: Set up Java 17 - uses: actions/setup-java@v4 + - uses: actions/checkout@v6 + - name: Set up Java 21 + uses: actions/setup-java@v5 with: distribution: temurin - java-version: 17 + java-version: 21 - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v5 + uses: actions/setup-python@v6 with: python-version: ${{ matrix.python-version }} - name: Install dependencies @@ -68,14 +68,14 @@ jobs: os: [ ubuntu-latest ] python-version: [ "3.8", "3.12" ] steps: - - uses: actions/checkout@v4 - - name: Set up Java 17 - uses: actions/setup-java@v4 + - uses: actions/checkout@v6 + - name: Set up Java 21 + uses: actions/setup-java@v5 with: distribution: temurin - java-version: 17 + java-version: 21 - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v5 + uses: actions/setup-python@v6 with: python-version: ${{ matrix.python-version }} - name: Install dependencies From da33c0ff90a03f5a5dce22c180146efae8af23c5 Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 14:00:41 +0100 Subject: [PATCH 4/6] Require at least Python 3.9 and test 3.13 --- .github/workflows/tests.yml | 6 +++--- README.md | 2 +- setup.cfg | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index e704d87..1f6d11e 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ "3.8", "3.12" ] + python-version: [ "3.9", "3.13" ] steps: - uses: actions/checkout@v6 - name: Set up Java 21 @@ -38,7 +38,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ "3.8", "3.12" ] + python-version: [ "3.9", "3.13" ] steps: - uses: actions/checkout@v6 - name: Set up Java 21 @@ -66,7 +66,7 @@ jobs: strategy: matrix: os: [ ubuntu-latest ] - python-version: [ "3.8", "3.12" ] + python-version: [ "3.9", "3.13" ] steps: - uses: actions/checkout@v6 - name: Set up Java 21 diff --git a/README.md b/README.md index 0362981..75f4c4c 100644 --- a/README.md +++ b/README.md @@ -8,7 +8,7 @@ [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black) [![DOI](https://zenodo.org/badge/390711946.svg)](https://zenodo.org/badge/latestdoi/390711946) -Python wrapper around [Bacting](https://github.com/egonw/bacting). +Python wrapper around [Bacting](https://github.com/egonw/bacting). It requires at least Python 3.9. ## Usage diff --git a/setup.cfg b/setup.cfg index 7bbd6fe..334e153 100644 --- a/setup.cfg +++ b/setup.cfg @@ -31,11 +31,11 @@ classifiers = License :: OSI Approved :: MIT License Operating System :: OS Independent Programming Language :: Python - Programming Language :: Python :: 3.8 Programming Language :: Python :: 3.9 Programming Language :: Python :: 3.10 Programming Language :: Python :: 3.11 Programming Language :: Python :: 3.12 + Programming Language :: Python :: 3.13 Programming Language :: Python :: 3 :: Only Topic :: Scientific/Engineering :: Chemistry keywords = @@ -53,7 +53,7 @@ install_requires = zip_safe = false include_package_data = True -python_requires = >=3.8 +python_requires = >=3.9 # Where is my code packages = find: From 0a2bb5a21e25e0808a667f2dda1b8b8757769ba2 Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 14:06:13 +0100 Subject: [PATCH 5/6] Egon is the main maintainer now --- setup.cfg | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/setup.cfg b/setup.cfg index 334e153..a69b6f4 100644 --- a/setup.cfg +++ b/setup.cfg @@ -17,8 +17,8 @@ project_urls = # Author information author = Charles Tapley Hoyt author_email = cthoyt@gmail.com -maintainer = Charles Tapley Hoyt -maintainer_email = cthoyt@gmail.com +maintainer = Egon Willighagen +maintainer_email = egonw@users.sf.net # License information license = MIT From b124fae3146c9fbb71067caaf41d098cb086989d Mon Sep 17 00:00:00 2001 From: Egon Willighagen Date: Sun, 8 Mar 2026 14:45:59 +0100 Subject: [PATCH 6/6] =?UTF-8?q?Bump=20version:=200.2.16-dev=20=E2=86=92=20?= =?UTF-8?q?0.2.16?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .bumpversion.cfg | 2 +- docs/source/conf.py | 2 +- setup.cfg | 2 +- src/pybacting/version.py | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/.bumpversion.cfg b/.bumpversion.cfg index eebec51..3e4d8ef 100644 --- a/.bumpversion.cfg +++ b/.bumpversion.cfg @@ -1,5 +1,5 @@ [bumpversion] -current_version = 0.2.16-dev +current_version = 0.2.16 commit = True tag = False parse = (?P\d+)\.(?P\d+)\.(?P\d+)(?:-(?P[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?(?:\+(?P[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))? diff --git a/docs/source/conf.py b/docs/source/conf.py index ee23f2a..0474c91 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -27,7 +27,7 @@ author = 'Charles Tapley Hoyt' # The full version, including alpha/beta/rc tags. -release = '0.2.16-dev' +release = '0.2.16' # The short X.Y version. parsed_version = re.match( diff --git a/setup.cfg b/setup.cfg index a69b6f4..8ef45af 100644 --- a/setup.cfg +++ b/setup.cfg @@ -3,7 +3,7 @@ ########################## [metadata] name = pybacting -version = 0.2.16-dev +version = 0.2.16 description = A python wrapper around Bacting long_description = file: README.md long_description_content_type = text/markdown diff --git a/src/pybacting/version.py b/src/pybacting/version.py index 35c974d..b5689b8 100644 --- a/src/pybacting/version.py +++ b/src/pybacting/version.py @@ -12,7 +12,7 @@ "get_git_hash", ] -VERSION = "0.2.16-dev" +VERSION = "0.2.16" def get_git_hash() -> Optional[str]: