ci: test Python 3.10-3.13 and block pandas 2.0.0

Author: SergeiNikolenko

.github/workflows/ci.yml

@@ -21,7 +21,7 @@ jobs:
         run: uv python install 3.11
 
       - name: Install dependencies
-        run: uv sync --all-extras
+        run: uv sync --all-extras --python 3.11
 
       - name: Run pre-commit
         uses: pre-commit/action@v3.0.1
@@ -30,8 +30,9 @@ jobs:
     runs-on: ubuntu-latest
     needs: lint
     strategy:
+      fail-fast: false
       matrix:
-        python-version: ["3.11", "3.12", "3.13"]
+        python-version: ["3.10", "3.11", "3.12", "3.13"]
 
     steps:
       - uses: actions/checkout@v4
@@ -45,10 +46,21 @@ jobs:
         run: uv python install ${{ matrix.python-version }}
 
       - name: Install dependencies
-        run: uv sync --all-extras
+        run: uv sync --all-extras --python ${{ matrix.python-version }}
+
+      - name: Validate Python and pandas resolution
+        run: |
+          uv run --python ${{ matrix.python-version }} python - <<'PY'
+          import platform
+          import pandas as pd
+
+          print("Python:", platform.python_version())
+          print("pandas:", pd.__version__)
+          assert pd.__version__ != "2.0.0", "pandas==2.0.0 is blocked in CI"
+          PY
 
       - name: Run tests
-        run: uv run pytest tests/ -v --cov=src/posecheck_fast --cov-report=xml
+        run: uv run --python ${{ matrix.python-version }} pytest tests/ -v --cov=src/posecheck_fast --cov-report=xml
 
       - name: Upload coverage
         uses: codecov/codecov-action@v4

README.md

@@ -3,7 +3,7 @@
 [![PyPI version](https://badge.fury.io/py/posecheck-fast.svg)](https://pypi.org/project/posecheck-fast/)
 [![CI](https://github.com/LigandPro/posecheck-fast/actions/workflows/ci.yml/badge.svg)](https://github.com/LigandPro/posecheck-fast/actions/workflows/ci.yml)
 [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)
-[![Python 3.11+](https://img.shields.io/badge/python-3.11+-blue.svg)](https://www.python.org/downloads/)
+[![Python 3.10+](https://img.shields.io/badge/python-3.10+-blue.svg)](https://www.python.org/downloads/)
 
 Fast docking evaluation metrics: symmetry-corrected RMSD and lightweight PoseBusters filters.
 

pyproject.toml

@@ -3,7 +3,7 @@ name = "posecheck-fast"
 version = "0.1.12"
 description = "Fast docking evaluation metrics: symmetry-corrected RMSD and PoseBusters filters"
 readme = "README.md"
-requires-python = ">=3.11"
+requires-python = ">=3.10"
 license = "MIT"
 authors = [
     { name = "Nikolenko" }
@@ -12,7 +12,7 @@ keywords = ["docking", "rmsd", "posebusters", "molecular-docking", "benchmark"]
 
 dependencies = [
     "numpy>=1.21",
-    "pandas>=1.3",
+    "pandas>=1.3,!=2.0.0",
     "spyrmsd>=0.6",
     "rdkit>=2022.03",
     "torch>=1.10",
@@ -44,7 +44,7 @@ dev = [
 
 [tool.ruff]
 src = ["src/"]
-target-version = "py311"
+target-version = "py310"
 
 [tool.ruff.lint]
 select = [