update to the newest version 2025-04-29

.github/workflows/build_test_cmake.yml

@@ -17,10 +17,10 @@ jobs:
             name: "Build with Intel toolchain"
 
           - tag: gnu
-            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_LIBRI=1 -DENABLE_PAW=1"
+            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1 -DENABLE_PAW=1"
             name: "Build extra components with GNU toolchain"
           - tag: intel
-            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_LIBRI=1"
+            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"
             name: "Build extra components with Intel toolchain"
 
           - tag: cuda

.github/workflows/coverage.yml

@@ -15,7 +15,7 @@ jobs:
         uses: actions/checkout@v4
       - name: Install Requirements for Coverage Testing
         run: |
-          apt update && apt install -y lcov gpg
+          apt update && apt install -y lcov gpg curl jq ca-certificates
       - name: Building
         run: |
           cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
@@ -27,8 +27,10 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 21600" || exit 0
       - name: Upload Coverage to Codecov
-        uses: codecov/codecov-action@v4
+        uses: codecov/codecov-action@v5
         if: ${{ ! cancelled() }}
         with:
-          gcov: true
+          fail_ci_if_error: true
           token: ${{ secrets.CODECOV_TOKEN }}
+          skip_validation: true
+          verbose: true

.github/workflows/cuda.yml

@@ -37,7 +37,27 @@ jobs:
           cmake --build build -j4
           cmake --install build
 
-      - name: Test
+      - name: Test 11_PW_GPU
         run: |
-          cd tests/integrate
-          bash Autotest.sh -n 2 -f CASES_GPU.txt
+          cd tests/11_PW_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 12_NAO_Gamma_GPU
+        run: |
+          cd tests/12_NAO_Gamma_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 13_NAO_multik_GPU
+        run: |
+          cd tests/13_NAO_multik_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 15_rtTDDFT_GPU
+        run: |
+          cd tests/15_rtTDDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 16_SDFT_GPU
+        run: |
+          cd tests/16_SDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

.github/workflows/test.yml

@@ -31,23 +31,132 @@ jobs:
 
       - name: Configure
         run: |
-          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1
+          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
 
-      - 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
+# 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: Test
+
+      - name: Integrated Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
+
+      - name: 01_PW Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 01_PW"
+
+      - name: 02_NAO_Gamma Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 02_NAO_Gamma"
+
+      - name: 03_NAO_multik Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 03_NAO_multik"
+
+      - name: 04_LJ_DP Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 04_LJ_DP"
+
+      - name: 05_rtTDDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 05_rtTDDFT"
+
+      - name: 06_SDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 06_SDFT"
+
+      - name: 07_OFDFT Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 07_OFDFT"
+
+      - name: 08_EXX Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 08_EXX"
+
+      - name: 09_DeePKS Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 09_DeePKS"
+
+      - name: 10_others Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
+
+      - name: Module Base Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
+
+      - name: Module IO Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
+
+      - name: Module HSolver Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
+
+      - name: Module Cell Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
+
+      - name: Other Unit Tests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700"
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|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'"

.gitignore

@@ -17,9 +17,10 @@ STRU_READIN_ADJUST.cif
 build
 dist
 .idea
-toolchain.tar.gz
 time.json
 *.pyc
 __pycache__
 abacus.json
 *.npy
+toolchain/install/
+toolchain/abacus_env.sh