Update max/min python versions (#26)

* update `ci.yml`

* typo

* update `pyproject.toml`

* update base python version

* update python version of `pypi-publish.yml`

* bump version

* typo

.github/workflows/ci.yml

@@ -5,15 +5,18 @@ on: push
 jobs:
   test:
     runs-on: ubuntu-latest
-
+    strategy:
+      matrix:
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
+      fail-fast: false
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
           submodules: recursive
 
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: ${{ matrix.python-version }}
 
       - uses: snok/install-poetry@v1
         with:
@@ -29,4 +32,5 @@ jobs:
         uses: codacy/codacy-coverage-reporter-action@v1
         with:
           project-token: ${{ secrets.CODACY_PROJECT_TOKEN }}
-          coverage-reports: coverage.xml
+          coverage-reports: coverage.xml
+

.github/workflows/pypi-publish.yml

@@ -11,9 +11,9 @@ jobs:
     steps:
       - uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: "3.12"
 
       - uses: snok/install-poetry@v1
         with:

Dockerfile

@@ -1,5 +1,5 @@
 #==============================================================================================
-FROM python:3.11
+FROM python:3.12
 WORKDIR /opt/software
 COPY . .
 RUN pip install .

pyproject.toml

@@ -1,21 +1,24 @@
 [tool.poetry]
 name = "prodigy-lig"
-version = "1.1.1"
+version = "1.1.2"
 description = "Calculate protein-small molecule binding affinities."
 authors = ["BonvinLab <[email protected]>"]
 license = "Apache-2.0"
 readme = "README.md"
 classifiers = [
   "Development Status :: 5 - Production/Stable",
   "License :: OSI Approved :: Apache Software License",
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
   "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
   "Topic :: Scientific/Engineering :: Chemistry",
   "Topic :: Scientific/Engineering :: Bio-Informatics",
   "Intended Audience :: Science/Research",
 ]
 
 [tool.poetry.dependencies]
-python = "^3.11"
+python = "^3.9"
 numpy = "^1.26.4"
 biopython = "^1.79"