Merge pull request #12 from reymond-group/publish-action

Added publishing workflow

Author: daenuprobst

.github/workflows/publish.yml

@@ -0,0 +1,20 @@
+name: Publish
+
+on:
+  push:
+    tags:
+      - v*
+
+jobs:
+  pypi:
+    name: Publish to PyPI
+    runs-on: ubuntu-latest
+    environment:
+      name: buildpublish
+    permissions:
+      id-token: write
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/setup-uv@v3
+      - run: uv build
+      - run: uv publish --trusted-publishing always

pyproject.toml

@@ -2,43 +2,41 @@
 name = "drfp"
 dynamic = ["version"]
 description = "An NLP-inspired chemical reaction fingerprint based on basic set arithmetic."
-authors = [
-    {name = "Daniel Probst", email = "daniel.probst@hey.com"}
-]
-license = {text = "MIT"}
+authors = [{ name = "Daniel Probst", email = "daniel.probst@hey.com" }]
+license = { text = "MIT" }
 readme = "README.md"
 requires-python = ">=3.10"
 classifiers = [
-    "Development Status :: 5 - Production/Stable",
-    "Topic :: Scientific/Engineering :: Chemistry",
-    "Programming Language :: Python",
-    "Programming Language :: Python :: 3",
-    "Programming Language :: Python :: 3 :: Only",
-    "Environment :: Console",
-    "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: MIT License",
-    "Operating System :: POSIX :: Linux",
-    "Operating System :: Unix",
-    "Operating System :: MacOS",
-    "Operating System :: Microsoft :: Windows"
+  "Development Status :: 5 - Production/Stable",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Programming Language :: Python",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3 :: Only",
+  "Environment :: Console",
+  "Intended Audience :: Science/Research",
+  "License :: OSI Approved :: MIT License",
+  "Operating System :: POSIX :: Linux",
+  "Operating System :: Unix",
+  "Operating System :: MacOS",
+  "Operating System :: Microsoft :: Windows",
 ]
 dependencies = [
-    "tqdm",
-    "click",
-    "xgboost",
-    "openpyxl",
-    "numpy",
-    "rdkit",
-    "pre-commit",
+  "tqdm",
+  "click",
+  "xgboost",
+  "openpyxl",
+  "numpy>=2.2.2",
+  "rdkit>=2024.9.4",
+  "pre-commit>=4.1.0",
 ]
 
 [dependency-groups]
 dev = [
-    "black>=25.1.0",
-    "pytest>=8.3.4",
-    "pytest-cov>=6.0.0",
-    "tox>=4.24.1",
-    "ruff>=0.9.4",
+  "black>=25.1.0",
+  "pytest>=8.3.4",
+  "pytest-cov>=6.0.0",
+  "tox>=4.24.1",
+  "ruff>=0.9.4",
 ]