Add an alternative Precommit workflow

.github/workflows/precommit.yml

@@ -0,0 +1,51 @@
+name: Precommit
+
+on:
+  workflow_dispatch:
+  pull_request:
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  test:
+    #name: Precommit
+    name: Expected Failure
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v6
+        with:
+          fetch-depth: 0
+          # We will handle submodules manually after fixing ownership
+          submodules: 'false'
+
+      - name: Update submodules
+        run: |
+          git config --global --add safe.directory "$GITHUB_WORKSPACE"
+          git submodule update --init --recursive
+
+      - name: Configure precommit server
+        run: |
+          cd tools/precommit
+          ./start_local_server.sh &
+
+      - name: Wait for precommit server
+        run: |
+          for i in {1..200}; do
+            if curl -fs -o /dev/null http://127.0.0.1:8080/ 2>/dev/null; then
+              echo "precommit server is ready"
+              exit 0
+            fi
+            sleep 1
+          done
+          echo "precommit server did not become ready" >&2
+          exit 1
+
+      - name: Run precommit
+        env:
+          ABACUS_PRECOMMIT_SERVER: "http://127.0.0.1:8080"
+        run: |
+          ./tools/precommit/precommit.py --no-cache
+

.github/workflows/test.yml

@@ -32,214 +32,239 @@ jobs:
       - name: Install CI tools
         run: |
           sudo apt-get update
-          sudo apt-get install -y ccache ca-certificates python-is-python3 python3-pip
-          sudo pip install clang-format clang-tidy
+          sudo apt-get install -y ccache ca-certificates python-is-python3
 
       - name: Configure
         run: |
           cmake -B build -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
 
-# Temporarily removed because no one maintains this now.
-# And it will break the CI test workflow.
-
-#      - uses: pre-commit/action@v3.0.1
-#        with:
-#          extra_args:
-#            --from-ref ${{ github.event.pull_request.base.sha }}
-#              --to-ref ${{ github.event.pull_request.head.sha }}
-#        continue-on-error: true
-#      - uses: pre-commit-ci/lite-action@v1.0.3
-
       - name: Build
         run: |
           cmake --build build -j8
           cmake --install build
 
+      - name: Prepare ctest wrapper
+        run: |
+          cat > "$RUNNER_TEMP/run_ctest.sh" <<'EOF'
+          #!/usr/bin/env bash
+          set +e
+
+          name="$1"
+          shift
+
+          echo "::group::$name"
+          ctest --test-dir build -V --timeout 1700 "$@"
+          status=$?
+          echo "::endgroup::"
+
+          if [ "$status" -ne 0 ]; then
+            echo "$name" >> "$RUNNER_TEMP/failed-tests.txt"
+            echo "::error title=$name failed::ctest exited with status $status"
+          fi
+
+          exit 0
+          EOF
+
+          chmod +x "$RUNNER_TEMP/run_ctest.sh"
+
       - name: Integrated Tests Preparation
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R integrated_test
+          "$RUNNER_TEMP/run_ctest.sh" "Integrated Tests Preparation" -R integrated_test
 
       - name: Module_Base Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_BASE
+          "$RUNNER_TEMP/run_ctest.sh" "Module_Base Unittests" -R MODULE_BASE
 
       - name: Module_IO Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_IO
+          "$RUNNER_TEMP/run_ctest.sh" "Module_IO Unittests" -R MODULE_IO
 
       - name: Module_HSolver Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_HSOLVER -E PERF_MODULE_HSOLVER_KERNELS
+          "$RUNNER_TEMP/run_ctest.sh" "Module_HSolver Unittests" -R MODULE_HSOLVER -E PERF_MODULE_HSOLVER_KERNELS
 
       - name: Module_Cell Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_CELL
+          "$RUNNER_TEMP/run_ctest.sh" "Module_Cell Unittests" -R MODULE_CELL
 
       - name: Module_MD Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_MD
+          "$RUNNER_TEMP/run_ctest.sh" "Module_MD Unittests" -R MODULE_MD
 
       - name: Module_Psi Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_PSI
+          "$RUNNER_TEMP/run_ctest.sh" "Module_Psi Unittests" -R MODULE_PSI
 
       - name: Module_RI Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_RI
+          "$RUNNER_TEMP/run_ctest.sh" "Module_RI Unittests" -R MODULE_RI
 
       - name: Module_Estate Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_ESTATE
+          "$RUNNER_TEMP/run_ctest.sh" "Module_Estate Unittests" -R MODULE_ESTATE
 
       - name: Module_Hamilt Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_HAMILT
+          "$RUNNER_TEMP/run_ctest.sh" "Module_Hamilt Unittests" -R MODULE_HAMILT
 
       - name: Module_PW Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_PW
+          "$RUNNER_TEMP/run_ctest.sh" "Module_PW Unittests" -R MODULE_PW
 
       - name: Module_LCAO Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_LCAO
+          "$RUNNER_TEMP/run_ctest.sh" "Module_LCAO Unittests" -R MODULE_LCAO
 
       - name: Module_AO Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_AO
+          "$RUNNER_TEMP/run_ctest.sh" "Module_AO Unittests" -R MODULE_AO
 
       - name: Module_NAO Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_NAO
+          "$RUNNER_TEMP/run_ctest.sh" "Module_NAO Unittests" -R MODULE_NAO
 
       - name: Module_RELAX Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_RELAX
+          "$RUNNER_TEMP/run_ctest.sh" "Module_RELAX Unittests" -R MODULE_RELAX
 
       - name: Module_LR Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R MODULE_LR
+          "$RUNNER_TEMP/run_ctest.sh" "Module_LR Unittests" -R MODULE_LR
 
       - name: 01_PW Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 01_PW
+          "$RUNNER_TEMP/run_ctest.sh" "01_PW Test" -R 01_PW
 
       - name: 02_NAO_Gamma Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 02_NAO_Gamma
+          "$RUNNER_TEMP/run_ctest.sh" "02_NAO_Gamma Test" -R 02_NAO_Gamma
 
       - name: 03_NAO_multik Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 03_NAO_multik
+          "$RUNNER_TEMP/run_ctest.sh" "03_NAO_multik Test" -R 03_NAO_multik
 
       - name: 04_FF Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 04_FF
+          "$RUNNER_TEMP/run_ctest.sh" "04_FF Test" -R 04_FF
 
       - name: 05_rtTDDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 05_rtTDDFT
+          "$RUNNER_TEMP/run_ctest.sh" "05_rtTDDFT Test" -R 05_rtTDDFT
 
       - name: 06_SDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 06_SDFT
+          "$RUNNER_TEMP/run_ctest.sh" "06_SDFT Test" -R 06_SDFT
 
       - name: 07_OFDFT Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 07_OFDFT
+          "$RUNNER_TEMP/run_ctest.sh" "07_OFDFT Test" -R 07_OFDFT
 
       - name: 08_EXX Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 08_EXX
+          "$RUNNER_TEMP/run_ctest.sh" "08_EXX Test" -R 08_EXX
 
       - name: 09_DeePKS Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 09_DeePKS
+          "$RUNNER_TEMP/run_ctest.sh" "09_DeePKS Test" -R 09_DeePKS
 
       - name: 10_others Test
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R 10_others
+          "$RUNNER_TEMP/run_ctest.sh" "10_others Test" -R 10_others
 
       - name: Other Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_ESTATE|MODULE_RI|MODULE_HAMILT|MODULE_PW|MODULE_LCAO|MODULE_AO|MODULE_NAO|MODULE_RELAX|MODULE_LR'
+          "$RUNNER_TEMP/run_ctest.sh" "Other Unittests" -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_ESTATE|MODULE_RI|MODULE_HAMILT|MODULE_PW|MODULE_LCAO|MODULE_AO|MODULE_NAO|MODULE_RELAX|MODULE_LR'
+
+      - name: Fail if any test group failed
+        if: always()
+        run: |
+          if [ -s "$RUNNER_TEMP/failed-tests.txt" ]; then
+            echo ""
+            echo "The following test groups failed:"
+            cat "$RUNNER_TEMP/failed-tests.txt"
+            echo ""
+            exit 1
+          fi
+
+          echo "All test groups passed."

tools/precommit/Dockerfile

@@ -0,0 +1,16 @@
+FROM ubuntu:24.04
+
+# Based on CP2K's tools/precommit/Dockerfile, adapted for ABACUS.
+
+WORKDIR /opt/abacus-precommit
+COPY install_requirements.sh requirements.txt ./
+RUN ./install_requirements.sh
+ENV PATH="/opt/venv/bin:/opt/abacus-precommit:$PATH"
+
+ARG REVISION
+ENV REVISION=${REVISION}
+
+COPY . ./
+CMD ["gunicorn", "--bind=:8080", "--workers=1", "--threads=8", "--timeout=0", "precommit_server:app"]
+
+# EOF