ci

Author: alongd

.github/workflows/ci.yml

@@ -10,6 +10,10 @@ on:
   schedule:
     - cron: '0 0 * * *'
 
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
 jobs:
   lint:
     name: Lint (ruff)
@@ -71,7 +75,9 @@ jobs:
           large-packages: true
           swap-storage: true
 
-      # 6. Setup T3 Environment
+      # ── Conda environments ──────────────────────────────────────────
+
+      # 6. Setup T3 Environment (micromamba, with built-in cache)
       - name: Set up micromamba (t3_env)
         uses: mamba-org/setup-micromamba@v2
         with:
@@ -80,26 +86,56 @@ jobs:
           cache-environment: true
           generate-run-shell: true
 
-      # 7. Setup RMG Environment (rmg_env) — required by all T3 tests that
-      - name: Set up micromamba (rmg_env)
-        uses: mamba-org/setup-micromamba@v2
+      # 7. Setup RMG Environment — uses setup-miniconda + Miniforge
+      #    (matching RMG-Py's own CI; micromamba hangs on this env's solver)
+      - name: Cache rmg_env
+        id: cache-rmg-env
+        uses: actions/cache@v4
+        with:
+          path: ${{ env.CONDA }}/envs/rmg_env
+          key: rmg-env-${{ runner.os }}-py3.11-${{ hashFiles('RMG-Py/environment.yml') }}
+
+      - name: Set up Miniforge (rmg_env)
+        uses: conda-incubator/setup-miniconda@v3
         with:
-          environment-name: rmg_env
           environment-file: RMG-Py/environment.yml
-          cache-environment: true
-          generate-run-shell: false
-          create-args: >-
-            --channel-priority strict
+          miniforge-variant: Miniforge3
+          miniforge-version: latest
+          python-version: "3.11"
+          activate-environment: rmg_env
+          auto-update-conda: true
+          show-channel-urls: true
+          conda-remove-defaults: "true"
+
+      # ── Build caches ────────────────────────────────────────────────
+
+      # 8. Cache and compile RMG-Py (Cython extensions, in rmg_env)
+      - name: Cache RMG-Py build
+        id: cache-rmg-build
+        uses: actions/cache@v4
+        with:
+          path: |
+            RMG-Py/build/
+            RMG-Py/rmgpy/**/*.so
+            RMG-Py/.installed
+          key: rmg-build-${{ runner.os }}-py3.11-${{ hashFiles('RMG-Py/rmgpy/**/*.pyx', 'RMG-Py/rmgpy/**/*.pxd', 'RMG-Py/setup.py') }}
 
-      # 8. Compile RMG-Py (Cython extensions, in rmg_env)
       - name: Compile RMG-Py
-        shell: bash -el {0}
+        if: steps.cache-rmg-build.outputs.cache-hit != 'true'
         working-directory: RMG-Py
-        run: |
-          micromamba run -n rmg_env make
-          echo "PYTHONPATH=${{ github.workspace }}/RMG-Py" >> $GITHUB_ENV
+        run: conda run -n rmg_env make
+
+      - name: Set RMG-Py PYTHONPATH
+        run: echo "PYTHONPATH=${{ github.workspace }}/RMG-Py" >> $GITHUB_ENV
+
+      # 9. Cache and compile ARC (Dependency, into t3_env)
+      - name: Cache ARC build
+        id: cache-arc-build
+        uses: actions/cache@v4
+        with:
+          path: ARC/arc/molecule/*.so
+          key: arc-build-${{ runner.os }}-${{ hashFiles('ARC/arc/molecule/*.pyx', 'ARC/arc/molecule/*.pxd', 'ARC/setup.py') }}
 
-      # 9. Install & Compile ARC (Dependency, into t3_env)
       - name: Install and Compile ARC
         shell: micromamba-shell {0}
         working-directory: ARC
@@ -108,17 +144,18 @@ jobs:
           bash devtools/install_pyrdl.sh t3_env
           echo "::endgroup::"
 
-          echo "::group::Compile ARC extensions"
-          make compile
-          echo "::endgroup::"
+          if [ "${{ steps.cache-arc-build.outputs.cache-hit }}" != "true" ]; then
+            echo "::group::Compile ARC extensions"
+            make compile
+            echo "::endgroup::"
+          fi
 
           echo "::group::Install ARC in editable mode"
           pip install -e .
           echo "::endgroup::"
 
       # 9b. Install xTB into its own xtb_env (used by ARC for gfn2 jobs)
       - name: Install xTB
-        shell: bash -el {0}
         working-directory: ARC
         run: bash devtools/install_xtb.sh
 
@@ -129,19 +166,18 @@ jobs:
         run: |
           pip install -e .
 
+      # ── Tests ───────────────────────────────────────────────────────
+
       # 11. Run T3 Tests
       - name: Run Tests
         shell: micromamba-shell {0}
         working-directory: T3
         run: |
-          echo "Running T3 Tests..."
           export PYTHONPATH="$PYTHONPATH:$(pwd):${{ github.workspace }}/ARC:${{ github.workspace }}/RMG-Py"
           export RMG_DB_PATH="${{ github.workspace }}/RMG-database"
-
-          # Run pytest on the T3 tests directory
           pytest tests/ --cov=t3 --cov-report=xml -ra -vv
 
-      # 9. Upload Coverage
+      # 12. Upload Coverage
       - name: Upload coverage data
         uses: codecov/codecov-action@v5
         with: