fix CI pipeline

chemosim-lab · Aug 26, 2024 · 6d69af3 · 6d69af3
1 parent 5bb80a0
commit 6d69af3
Show file tree

Hide file tree

Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -40,17 +40,18 @@ jobs:
           - label: earliest
             os: ubuntu-latest
             python-version: 3.9
-            rdkit-version: "rdkit==2022.09.1"
+            mamba-deps: "rdkit==2022.09.1"
             coverage: false
           - label: baseline
             os: ubuntu-latest
             python-version: "3.10"
-            rdkit-version: "rdkit~=2023.03.1"
+            mamba-deps: "rdkit~=2023.03.1"
             coverage: true
           - label: latest
             os: ubuntu-latest
             python-version: "3.12"
-            rdkit-version: "rdkit"
+            # remove numpy<2 when MDAnalysis 2.8.0 is released
+            mamba-deps: "rdkit numpy<2"
             coverage: false
 
     steps:
@@ -75,7 +76,7 @@ jobs:
 
       - name: Install conda dependencies
         run: |
-          mamba install uv ${{ matrix.rdkit-version }}
+          mamba install uv ${{ matrix.mamba-deps }}
           mamba list
 
       - name: Install package through pip

diff --git a/pyproject.toml b/pyproject.toml
@@ -106,6 +106,9 @@ exclude = [
     "site-packages",
 ]
 
+[tool.ruff.format]
+exclude = ["*.ipynb"]
+
 [tool.ruff.lint]
 select = [
     # pycodestyle