[WIP] Experiment with pixi for CI

.gitattributes

@@ -0,0 +1,3 @@
+# GitHub syntax highlighting
+pixi.lock linguist-language=YAML
+

.github/workflows/test-with-pixi.yml

@@ -16,6 +16,11 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
+        # NOTE(hadim): for now we cannot test a matrix since it does not seem
+        # to be supported by pixi yet.
+        # python-version: ["3.10", "3.11"]
+        # os: ["ubuntu-latest", "macos-latest", "windows-latest"]
+        # rdkit-version: ["2023.03", "2023.09"]
         python-version: ["3.11"]
         os: ["ubuntu-latest"]
         rdkit-version: ["2023.09"]
@@ -35,3 +40,30 @@ jobs:
     steps:
       - name: Checkout the code
         uses: actions/checkout@v3
+
+      - uses: prefix-dev/[email protected]
+        with:
+          pixi-version: v0.9.1
+          cache: true
+          locked: true
+          frozen: false
+          log-level: default # one of `q`, `default`, `v`, `vv`, or `vvv`.
+
+      - name: Install library
+        run: python -m pip install --no-deps -e . # `-e` required for correct `coverage` run.
+
+      - name: Run tests
+        run: pytest
+
+      - name: Codecov Upload
+        uses: codecov/codecov-action@v3
+        with:
+          files: ./coverage.xml
+          flags: unittests
+          name: codecov-umbrella
+          fail_ci_if_error: false
+          verbose: false
+          env_vars: ${{ matrix.os }},${{ matrix.python-version }},${{ matrix.rdkit-version }}
+
+      - name: Test building the doc
+        run: mkdocs build

.github/workflows/test.yml

@@ -16,9 +16,13 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.10", "3.11"]
-        os: ["ubuntu-latest", "macos-latest", "windows-latest"]
-        rdkit-version: ["2023.03", "2023.09"]
+        # NOTE(hadim): temporary for pixi testing
+        # python-version: ["3.10", "3.11"]
+        # os: ["ubuntu-latest", "macos-latest", "windows-latest"]
+        # rdkit-version: ["2023.03", "2023.09"]
+        python-version: ["3.11"]
+        os: ["ubuntu-latest"]
+        rdkit-version: ["2023.09"]
 
     runs-on: ${{ matrix.os }}
     timeout-minutes: 30

.gitignore

@@ -65,3 +65,6 @@ site/
 
 .idea/
 __pycache__
+# pixi environments
+.pixi
+