merge to abacus-v3.7.5, but don't debug(many, because many functions and interfaces have changed)

Author: JGHan7

.clang-format

@@ -1,68 +1,50 @@
 ---
-Language:        Cpp
+Language: Cpp
 BasedOnStyle: Microsoft
 
-AlignArrayOfStructures: Left
 AlwaysBreakTemplateDeclarations: Yes
 
-AllowAllArgumentsOnNextLine: 'false'
-AllowAllParametersOfDeclarationOnNextLine: 'false'
-BinPackArguments: 'false'
-BinPackParameters: 'false'
+AllowAllArgumentsOnNextLine: false
+AllowAllParametersOfDeclarationOnNextLine: false
+BinPackArguments: false
+BinPackParameters: false
 
 BreakBeforeBinaryOperators: All
-BreakBeforeTernaryOperators: 'true'
+BreakBeforeTernaryOperators: true
 
-Cpp11BracedListStyle: 'true'
-FixNamespaceComments: 'true'
+Cpp11BracedListStyle: true
+FixNamespaceComments: true
+
+# InsertBraces: true # only for clang-format version15.0.0 or later
 
 # About include
-IncludeBlocks:   Regroup
-IncludeCategories:
-  - Regex:           '^<ext/.*\.h>'
-    Priority:        2
-    SortPriority:    0
-    CaseSensitive:   false
-  - Regex:           '^<.*\.h>'
-    Priority:        1
-    SortPriority:    0
-    CaseSensitive:   false
-  - Regex:           '^<.*'
-    Priority:        2
-    SortPriority:    0
-    CaseSensitive:   false
-  - Regex:           '.*'
-    Priority:        3
-    SortPriority:    0
-    CaseSensitive:   false
+IncludeBlocks: Regroup
 IncludeIsMainRegex: '([-_](test|unittest))?$'
 IncludeIsMainSourceRegex: ''
 
-IndentWidth: '4'
+IndentWidth: 4
 IndentWrappedFunctionNames: true
 
 # About Point
 DerivePointerAlignment: false
 PointerAlignment: Left
 
-PackConstructorInitializers: NextLine
-
-ReflowComments: 'true'
-SortIncludes: 'true'
-SortUsingDeclarations: 'true'
+ReflowComments: true
+SortIncludes: true
+SortUsingDeclarations: true
 
 # About space
-SpaceAfterCStyleCast: 'false'
-SpaceAfterLogicalNot: 'false'
-SpaceBeforeRangeBasedForLoopColon: 'false'
-SpaceInEmptyParentheses: 'false'
-SpacesInAngles: 'false'
-SpacesInCStyleCastParentheses: 'false'
-SpacesInContainerLiterals: 'false'
-SpacesInParentheses: 'false'
-SpacesInSquareBrackets: 'false'
-
-Standard: Cpp11
-TabWidth: '4'
+SpaceAfterCStyleCast: false
+SpaceAfterLogicalNot: false
+SpaceBeforeRangeBasedForLoopColon: false
+SpaceInEmptyParentheses: false
+SpacesInAngles: false
+SpacesInCStyleCastParentheses: false
+SpacesInContainerLiterals: false
+SpacesInParentheses: false
+SpacesInSquareBrackets: false
+
+Standard: c++11
+TabWidth: 4
 UseTab: Never
 ...

.clang-tidy

@@ -1,5 +1,43 @@
 ---
-Checks: '-*,clang-diagnostic-*,clang-analyzer-*,google-*,llvm-header-guard,cppcoreguidelines-avoid-non-const-global-variables,cppcoreguidelines-init-variables,cppcoreguidelines-pro-type-member-init,fuchsia-multiple-inheritance,misc-non-private-member-variables-in-classes,readability-make-member-function-const,readability-function-size,misc-unused-parameters,readability-non-const-parameter,cppcoreguidelines-macro-usage,modernize-use-nullptr,modernize-deprecated-headers'
-FormatStyle: none
-CheckOptions:
+Checks: '
+    modernize-deprecated-headers,
+    modernize-redundant-void-arg,
+    modernize-use-bool-literals,
+    modernize-use-nullptr,
+    readability-avoid-return-with-void-value,
+    readability-braces-around-statements
+
+    # llvm-header-guard,
+    # bugprone-*,
+    # clang-analyzer-*,
+    # clang-diagnostic-*,
+    # cppcoreguidelines-avoid-non-const-global-variables,
+    # cppcoreguidelines-macro-usage,
+    # cppcoreguidelines-pro-type-member-init,
+    # fuchsia-multiple-inheritance,
+    # google-*,
+    # -google-runtime-references,
+    # misc-*,
+    # modernize-shrink-to-fit,
+    # modernize-use-starts-ends-with,
+    # mpi-*,
+    # performance-*,
+    # -performance-avoid-endl,
+    # readability-*,
+    # -readability-else-after-return,
+    # -readability-magic-numbers,
+    # -readability-isolate-declaration,
+    # -readability-braces-around-statements,
+    # -readability-implicit-bool-conversion,
+    # -google-readability-braces-around-statements,
+    # -misc-unused-parameters,
+    # -modernize-pass-by-value,
+    # -modernize-use-auto,
+    # -google-readability-casting,
+    # -readability-make-member-function-const,
+    # -cppcoreguidelines-avoid-non-const-global-variables,
+    # -readability-function-cognitive-complexity,
+    # -google-build-using-namespace,
+    # -bugprone-narrowing-conversions,
+'
 ...

.github/pull_request_template.md

@@ -1,11 +1,15 @@
 ### Reminder
 - [ ] Have you linked an issue with this pull request?
+- [ ] Have you added adequate unit tests and/or case tests for your pull request?
 - [ ] Have you noticed possible changes of behavior below or in the linked issue?
 - [ ] Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)
 
 ### Linked Issue
 Fix #...
 
+### Unit Tests and/or Case Tests for my changes
+- A unit test is added for each new feature or bug fix.
+
 ### What's changed?
 - Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...
 

.github/workflows/build_test_cmake.yml

@@ -30,10 +30,13 @@ jobs:
             build_args: "-DENABLE_LCAO=OFF"
             name: "Build without LCAO"
           - tag: gnu
-            build_args: "-DUSE_ELPA=0"
+            build_args: "-DUSE_ELPA=0 "
             name: "Build without ELPA"
           - tag: gnu
             build_args: "-DENABLE_MPI=0"
+            name: "Build without MPI"
+          - tag: gnu
+            build_args: "-DENABLE_MPI=0 -DENABLE_LCAO=0"
             name: "Build without LCAO and MPI"
 
     name: ${{ matrix.name }}

.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
@@ -27,7 +27,8 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 21600"
       - name: Upload Coverage to Codecov
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v4
         if: ${{ ! cancelled() }}
         with:
           gcov: true
+          token: ${{ secrets.CODECOV_TOKEN }}

.github/workflows/cuda.yml

@@ -2,90 +2,42 @@ name: CUDA Test
 
 on:
   workflow_dispatch:
+  pull_request:
 
-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
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
 
+jobs:
   test:
-    name: Do the job on the runner
-    needs: start-runner # required to start the main job when the runner is ready
-    runs-on: ${{ needs.start-runner.outputs.label }} # run the job on the newly created runner
+    name: Test on CUDA Build
+    runs-on: nvidia
+    if: github.repository_owner == 'deepmodeling'
     container:
       image: ghcr.io/deepmodeling/abacus-cuda
+      volumes:
+        - /tmp/ccache:/github/home/.ccache
       options: --gpus all
+      
     steps:
       - name: Checkout
         uses: actions/checkout@v4
-      - name: Build cuSolver
+        with:
+          submodules: recursive
+
+      - name: Install Ccache
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y ccache
+
+      - name: Build
         run: |
           nvidia-smi
-          cmake -B build -DUSE_CUSOLVER_LCAO=ON
+          cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
           cmake --build build -j4
           cmake --install build
-          cmake -B build -DBUILD_TESTING=ON
-          cmake --build build -j4 --target hsolver_diago
-      - name: Test e2e
+
+      - name: Test
         run: |
-          export LD_LIBRARY_PATH=${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 }}
+          bash Autotest.sh -n 2 -f CASES_GPU.txt

.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-${{ matrix.dockerfile }}
+            dp-harbor-registry.us-east-1.cr.aliyuncs.com/deepmodeling/abacus-${{ 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
 
@@ -29,17 +43,17 @@ jobs:
       - name: Login to Aliyun Registry
         uses: docker/login-action@v3
         with:
-          registry: registry.dp.tech
+          registry: dp-harbor-registry.us-east-1.cr.aliyuncs.com
+            # AliCloud automatically mirrors to registry.dp.tech
           username: ${{ secrets.DP_HARBOR_USERNAME }}
           password: ${{ secrets.DP_HARBOR_PASSWORD }}
 
       - name: Build and Push Container
-        uses: docker/build-push-action@v5
+        uses: docker/build-push-action@v6
         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