Merge branch 'develop' into gint

.github/workflows/coverage.yml

@@ -8,8 +8,8 @@ on:
 jobs:
   test-coverage:
     name: Generate Coverage Report
-    runs-on: self-hosted
-    container: ghcr.io/deepmodeling/abacus-development-kit:gnu
+    runs-on: X64
+    container: ghcr.io/deepmodeling/abacus-gnu
     steps:
       - name: Checkout
         uses: actions/checkout@v4

.github/workflows/cuda.yml

@@ -4,88 +4,21 @@ on:
   workflow_dispatch:
 
 jobs:
-  start-runner:
-    name: Start self-hosted EC2 runner
-    runs-on: ubuntu-latest
-    outputs:
-      label: ${{ steps.start-ec2-runner.outputs.label }}
-      ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }}
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Start EC2 runner
-        id: start-ec2-runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: start
-          github-token: ${{ secrets.PAT }}
-          ec2-image-id: ami-04cd9fec4a7a39019
-          ec2-instance-type: g4dn.xlarge
-          subnet-id: subnet-72d3e53e
-          security-group-id: sg-06b0c93122c08aeab
-
   test:
-    name: Do the job on the runner
-    needs: start-runner # required to start the main job when the runner is ready
-    runs-on: ${{ needs.start-runner.outputs.label }} # run the job on the newly created runner
+    name: Test on CUDA Build
+    runs-on: nvidia
     container:
       image: ghcr.io/deepmodeling/abacus-cuda
       options: --gpus all
     steps:
       - name: Checkout
         uses: actions/checkout@v4
-      - name: Build cuSolver
+        with:
+          submodules: recursive
+      - name: Build
         run: |
           nvidia-smi
-          cmake -B build -DUSE_CUSOLVER_LCAO=ON
+          cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
           cmake --build build -j4
           cmake --install build
-          cmake -B build -DBUILD_TESTING=ON
-          cmake --build build -j4 --target hsolver_diago
-      - name: Test e2e
-        run: |
-          export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/local/cuda/lib64
-          cd tests/integrate
-          echo "ks_solver cusolver" >> ./270_NO_MD_2O/INPUT
-          ./Autotest.sh -r 270_NO_MD_2O
-      - name: Test UT
-        run: |
-          cd source/src_pdiag/test/
-          cp ../../../build/source/src_pdiag/test/hsolver_diago .
-          ./hsolver_diago
-          bash diago_parallel_test.sh
-      - name: Test performance
-        run: |
-          cd examples/performance
-          ls -d P1*lcao* > allcase
-          sed -i '/ks_solver/d' P1*lcao*/INPUT
-          sed -i '$a ks_solver cusolver' P1*lcao*/INPUT
-          bash run.sh
-          cat sumall.dat
-
-
-  stop-runner:
-    name: Stop self-hosted EC2 runner
-    needs:
-      - start-runner # required to get output from the start-runner job
-      - test # required to wait when the main job is done
-    runs-on: ubuntu-latest
-    if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Stop EC2 runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: stop
-          github-token: ${{ secrets.PAT }}
-          label: ${{ needs.start-runner.outputs.label }}
-          ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }}
+      # TODO: add tests

.github/workflows/devcontainer.yml

@@ -4,10 +4,13 @@ on:
   push:
     branches:
       - develop
+    tags:
+      - 'v*'
+  workflow_dispatch:
 
 jobs:
   build_container_and_push:
-    runs-on: self-hosted
+    runs-on: X64
     if: github.repository_owner == 'deepmodeling'
     strategy:
       matrix:
@@ -16,6 +19,17 @@ jobs:
       - name: Checkout
         uses: actions/checkout@v4
 
+      - name: Docker meta
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: |
+            ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}
+            registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}
+          tags: |
+            type=semver,pattern={{version}},enable=${{ github.ref_type == 'tag' }}
+            type=raw,value=latest
+
       - name: Setup Docker Buildx
         uses: docker/setup-buildx-action@v3
 
@@ -36,10 +50,9 @@ jobs:
       - name: Build and Push Container
         uses: docker/build-push-action@v5
         with:
-          tags: |
-            ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
-            registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
           file: Dockerfile.${{ matrix.dockerfile }}
+          push: true
           cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
           cache-to: type=inline
-          push: true

.github/workflows/dynamic.yml

@@ -8,7 +8,7 @@ on:
 jobs:
   test:
     name: Dynamic analysis
-    runs-on: self-hosted
+    runs-on: X64
     if: github.repository_owner == 'deepmodeling'
     container: ghcr.io/deepmodeling/abacus-gnu
     steps:

.github/workflows/performance.yml

@@ -4,34 +4,9 @@ on:
   workflow_dispatch:
 
 jobs:
-  start-runner:
-    name: Start self-hosted EC2 runner
-    runs-on: ubuntu-latest
-    outputs:
-      label: ${{ steps.start-ec2-runner.outputs.label }}
-      ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }}
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Start EC2 runner
-        id: start-ec2-runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: start
-          github-token: ${{ secrets.PAT }}
-          ec2-image-id: ami-04cd9fec4a7a39019
-          ec2-instance-type: c5.9xlarge
-          subnet-id: subnet-72d3e53e
-          security-group-id: sg-06b0c93122c08aeab
-
   test:
     name: Performance test
-    needs: start-runner
-    runs-on: ${{ needs.start-runner.outputs.label }}
+    runs-on: X64
     strategy:
       matrix:
         tag: ["gnu", "intel"]
@@ -43,39 +18,12 @@ jobs:
       - name: Install Requirements
         run: |
           apt install -y time
-      - name: Build
-        run: |
-          cmake -B build -DENABLE_LIBXC=ON
-          cmake --build build -j`nproc`
-          cmake --install build
       - name: Test
         run: |
-          test -e /opt/intel/oneapi/setvars.sh && . /opt/intel/oneapi/setvars.sh
+          . /opt/intel/oneapi/setvars.sh || :
           cd tests/performance/
           bash run.sh
       - name: Show Result
         if: always()
         run: |
           cat tests/performance/sumall.dat
-
-  stop-runner:
-    name: Stop self-hosted EC2 runner
-    needs:
-      - start-runner # required to get output from the start-runner job
-      - test # required to wait when the main job is done
-    runs-on: ubuntu-latest
-    if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs
-    steps:
-      - name: Configure AWS credentials
-        uses: aws-actions/configure-aws-credentials@v4
-        with:
-          aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
-          aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
-          aws-region: us-east-2
-      - name: Stop EC2 runner
-        uses: machulav/ec2-github-runner@v2
-        with:
-          mode: stop
-          github-token: ${{ secrets.PAT }}
-          label: ${{ needs.start-runner.outputs.label }}
-          ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }}

.github/workflows/test.yml

@@ -10,7 +10,7 @@ concurrency:
 jobs:
   test:
     name: Test
-    runs-on: self-hosted
+    runs-on: X64
     if: github.repository_owner == 'deepmodeling'
     container:
       image: ghcr.io/deepmodeling/abacus-gnu

CMakeLists.txt

@@ -37,6 +37,7 @@ option(COMMIT_INFO "Print commit information in log" ON)
 option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method." ON)
 option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage." OFF)
 option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF)
+option(ENABLE_CNPY "Enable cnpy usage." OFF)
 
 # enable json support
 if(ENABLE_RAPIDJSON)
@@ -470,6 +471,27 @@ if(ENABLE_DEEPKS)
   add_compile_definitions(__DEEPKS)
 endif()
 
+if (ENABLE_CNPY)
+  find_path(cnpy_SOURCE_DIR
+    cnpy.h
+    HINTS ${libnpy_INCLUDE_DIR}
+  )
+  if(NOT cnpy_SOURCE_DIR)
+    include(FetchContent)
+    FetchContent_Declare(
+      cnpy
+      GIT_REPOSITORY https://github.com/rogersce/cnpy.git
+      GIT_PROGRESS TRUE
+    )
+    FetchContent_MakeAvailable(cnpy)
+  else()
+    include_directories(${cnpy_INCLUDE_DIR})
+  endif()
+  include_directories(${cnpy_SOURCE_DIR})
+  target_link_libraries(${ABACUS_BIN_NAME} cnpy)
+  add_compile_definitions(__USECNPY)
+endif()
+
 function(git_submodule_update)
   if(GIT_SUBMOD_RESULT EQUAL "0")
     message(DEBUG "Submodule init'ed")