pyBacting with Bacting 1.0.10

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.2.16-dev
+current_version = 0.2.16
 commit = True
 tag = False
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(?:-(?P<release>[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?(?:\+(?P<build>[0-9A-Za-z-]+(?:\.[0-9A-Za-z-]+)*))?

.github/workflows/tests.yml

@@ -11,16 +11,16 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [ "3.8", "3.12" ]
+        python-version: [ "3.9", "3.13" ]
     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
@@ -38,16 +38,16 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: [ "3.8", "3.12" ]
+        python-version: [ "3.9", "3.13" ]
     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
@@ -66,16 +66,16 @@ jobs:
     strategy:
       matrix:
         os: [ ubuntu-latest ]
-        python-version: [ "3.8", "3.12" ]
+        python-version: [ "3.9", "3.13" ]
     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

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
 
@@ -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

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(

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"

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
@@ -17,8 +17,8 @@ project_urls =
 # Author information
 author = Charles Tapley Hoyt
 author_email = [email protected]
-maintainer = Charles Tapley Hoyt
-maintainer_email = [email protected]
+maintainer = Egon Willighagen
+maintainer_email = [email protected]
 
 # License information
 license = MIT
@@ -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:

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

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]:

tox.ini

@@ -139,8 +139,6 @@ commands =
 deps =
     xdoctest
     pygments
-extras =
-    web
 
 [testenv:coverage-report]
 deps = coverage