Merge pull request #5803 from QMCPACK/rc_420

Release candidate for v4.2.0

Author: prckent

.github/workflows/ci-github-actions-self-hosted.yaml

@@ -42,7 +42,7 @@ jobs:
       - name: GitHub API Request
         if: steps.check.outputs.triggered == 'true'
         id: request
-        uses: octokit/request-action@v2.1.7
+        uses: octokit/request-action@v2.4.0
         with:
           route: ${{github.event.issue.pull_request.url}}
         env:
@@ -52,7 +52,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -91,7 +91,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -141,7 +141,7 @@ jobs:
       - name: GitHub API Request
         if: steps.check.outputs.triggered == 'true'
         id: request
-        uses: octokit/request-action@v2.1.7
+        uses: octokit/request-action@v2.4.0
         with:
           route: ${{github.event.issue.pull_request.url}}
         env:
@@ -151,7 +151,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -190,7 +190,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -237,7 +237,7 @@ jobs:
       - name: GitHub API Request
         if: steps.check.outputs.triggered == 'true'
         id: request
-        uses: octokit/request-action@v2.1.7
+        uses: octokit/request-action@v2.4.0
         with:
           route: ${{github.event.issue.pull_request.url}}
         env:
@@ -247,7 +247,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"
@@ -286,10 +286,107 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: guibranco/github-status-action-v2@v1.1.7
+        uses: guibranco/github-status-action-v2@v1.1.14
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"
           state: ${{job.status}}
           sha: ${{fromJson(steps.request.outputs.data).head.sha}}
           target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}
+
+  nitrogen2-amdclang:
+    if: |
+      github.repository_owner == 'QMCPACK' &&
+      github.event.issue.pull_request &&
+      ( startsWith(github.event.comment.body, 'Test this please') || 
+        startsWith(github.event.comment.body, 'Start testing in-house') )
+
+    runs-on: [self-hosted, Linux, X64, ornl-nitrogen2]
+
+    env:
+      GH_JOBNAME: ${{matrix.jobname}}
+      GH_OS: Linux
+    strategy:
+      fail-fast: false
+      matrix:
+        jobname:
+          [
+            MI210-AMDClang-NoMPI-Offload-Real-Mixed,
+            MI210-AMDClang-NoMPI-Offload-Real,
+            MI210-AMDClang-NoMPI-Offload-Complex-Mixed,
+            MI210-AMDClang-NoMPI-Offload-Complex,
+          ]
+
+    steps:
+      - name: Verify actor
+        # Only trigger for certain "actors" (those commenting the PR, not the PR originator)
+        # this is in-line with the current workflow
+        env:
+          ACTOR_TOKEN: ${{secrets.TOKENIZER}}${{github.actor}}${{secrets.TOKENIZER}}
+          SECRET_ACTORS: ${{secrets.CI_GPU_ACTORS}}
+        if: contains(env.SECRET_ACTORS, env.ACTOR_TOKEN)
+        id: check
+        run: |
+          echo "triggered=true" >> $GITHUB_OUTPUT
+
+      # Request repo info, required since issue_comment doesn't point at PR commit, but develop
+      - name: GitHub API Request
+        if: steps.check.outputs.triggered == 'true'
+        id: request
+        uses: octokit/request-action@v2.4.0
+        with:
+          route: ${{github.event.issue.pull_request.url}}
+        env:
+          GITHUB_TOKEN: ${{secrets.GITHUB_TOKEN}}
+
+      # Create a separate PR status pointing at GitHub Actions tab URL
+      # just like any other third-party service
+      - name: Create PR status
+        if: steps.check.outputs.triggered == 'true'
+        uses: guibranco/github-status-action-v2@v1.1.14
+        with:
+          authToken: ${{secrets.GITHUB_TOKEN}}
+          context: "ornl-nitrogen2 CI ${{matrix.jobname}}"
+          state: "pending"
+          sha: ${{fromJson(steps.request.outputs.data).head.sha}}
+          target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}
+
+      - name: Get PR information
+        if: steps.check.outputs.triggered == 'true'
+        id: pr_data
+        run: |
+          echo "branch=${{ fromJson(steps.request.outputs.data).head.ref }}" >> $GITHUB_OUTPUT
+          echo "repo_name=${{ fromJson(steps.request.outputs.data).head.repo.full_name }}" >> $GITHUB_OUTPUT
+          echo "repo_clone_url=${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}" >> $GITHUB_OUTPUT
+          echo "repo_ssh_url=${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}" >> $GITHUB_OUTPUT
+
+      - name: Checkout PR branch
+        if: steps.check.outputs.triggered == 'true'
+        uses: actions/checkout@v4
+        with:
+          token: ${{secrets.GITHUB_TOKEN}}
+          repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}}
+          ref: ${{steps.pr_data.outputs.branch}}
+
+      - name: Configure
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen2.sh configure
+
+      - name: Build
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen2.sh build
+
+      - name: Test
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step_ornl-nitrogen2.sh test
+
+      - name: Report PR status
+        if: always() && steps.check.outputs.triggered == 'true'
+        uses: guibranco/github-status-action-v2@v1.1.14
+        with:
+          authToken: ${{secrets.GITHUB_TOKEN}}
+          context: "ornl-nitrogen2 CI ${{matrix.jobname}}"
+          state: ${{job.status}}
+          sha: ${{fromJson(steps.request.outputs.data).head.sha}}
+          target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}
+

.github/workflows/ci-github-actions.yaml

@@ -141,7 +141,7 @@ jobs:
         if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
         uses: codecov/codecov-action@v5
         with:
-          files: ../qmcpack-build/coverage.xml
+          files: ../qmcpack-build/coverage.xml,../qmcpack-build/python_coverage.xml
           flags: tests-deterministic # optional
           name: codecov-QMCPACK # optional
           fail_ci_if_error: true # optional (default = false)
@@ -172,7 +172,7 @@ jobs:
         run: |
           brew upgrade || brew link --overwrite python@3.12
           brew install gcc@14 ninja hdf5 fftw boost
-          python3 -m pip install numpy==1.26.4 h5py pandas
+          python3 -m pip install numpy h5py
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step.sh configure
@@ -186,39 +186,39 @@ jobs:
       - name: Install
         run: tests/test_automation/github-actions/ci/run_step.sh install
 
-  spack-centos-stream:
+  centos10:
     runs-on: ubuntu-latest
     container: ${{ matrix.container }}
     env:
       GH_JOBNAME: ${{ matrix.jobname }}
       GH_OS: Linux
-      CONTAINER_OS: spack-centos-stream
+      CONTAINER_OS: centos10
     strategy:
       fail-fast: false
       matrix:
         jobname:
           [
-            GCC11-NoMPI-Debug-Real,
-            GCC11-NoMPI-NoOMP-Real,
-            GCC11-NoMPI-NoOMP-Complex,
-            GCC11-NoMPI-Sandbox-Real,
+            GCC14-NoMPI-Debug-Real,
+            GCC14-NoMPI-NoOMP-Real,
+            GCC14-NoMPI-NoOMP-Complex,
+            GCC14-NoMPI-Sandbox-Real,
           ]
         include:
-          - jobname: GCC11-NoMPI-Debug-Real
+          - jobname: GCC14-NoMPI-Debug-Real
             container:
-              image: ghcr.io/qmcpack/centos-stream-gcc11:latest
+              image: ghcr.io/qmcpack/centos10:latest
               options: -u 1001
-          - jobname: GCC11-NoMPI-NoOMP-Real
+          - jobname: GCC14-NoMPI-NoOMP-Real
             container:
-              image: ghcr.io/qmcpack/centos-stream-gcc11:latest
+              image: ghcr.io/qmcpack/centos10:latest
               options: -u 1001
-          - jobname: GCC11-NoMPI-NoOMP-Complex
+          - jobname: GCC14-NoMPI-NoOMP-Complex
             container:
-              image: ghcr.io/qmcpack/centos-stream-gcc11:latest
+              image: ghcr.io/qmcpack/centos10:latest
               options: -u 1001
-          - jobname: GCC11-NoMPI-Sandbox-Real
+          - jobname: GCC14-NoMPI-Sandbox-Real
             container:
-              image: ghcr.io/qmcpack/centos-stream-gcc11:latest
+              image: ghcr.io/qmcpack/centos10:latest
               options: -u 1001
 
     steps:

.github/workflows/ghcr-develop.yaml

@@ -0,0 +1,42 @@
+name: Build and Push QMCPACK Development Image to GHCR
+
+on:
+  push:
+    branches:
+      - develop
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: ${{ github.repository }}
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Log in to the Container registry
+        uses: docker/login-action@v3
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: tests/test_automation/containers/Dockerfile_gcc_mpi_develop_complete
+          push: true
+          tags: | 
+            ghcr.io/qmcpack/qmcpack_complete_develop:latest
+          platforms: linux/amd64
+  

.github/workflows/update-ghcr-ci-image-centos10.yaml

@@ -0,0 +1,44 @@
+name: Build and Push CentOS CI Image to GHCR
+
+on:
+  push:
+    paths:
+      - 'config/docker/dependencies/centos10/**'
+    branches:
+      - develop
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: ${{ github.repository }}
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Log in to the Container registry
+        uses: docker/login-action@v3
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: config/docker/dependencies/centos10/Dockerfile
+          push: true
+          tags: | 
+            ghcr.io/qmcpack/centos10:latest
+          platforms: linux/amd64
+  

.github/workflows/update-ghcr-ci-image-ubuntu22-clang.yaml

@@ -0,0 +1,44 @@
+name: Build and Push Ubuntu22 Clang CI Image to GHCR
+
+on:
+  push:
+    paths:
+      - 'config/docker/dependencies/ubuntu22/clang/**'
+    branches:
+      - develop
+
+env:
+  REGISTRY: ghcr.io
+  IMAGE_NAME: ${{ github.repository }}
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Log in to the Container registry
+        uses: docker/login-action@v3
+        with:
+          registry: ${{ env.REGISTRY }}
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@v6
+        with:
+          context: .
+          file: config/docker/dependencies/ubuntu22/clang/Dockerfile
+          push: true
+          tags: | 
+            ghcr.io/qmcpack/ubuntu22-clang:latest
+          platforms: linux/amd64
+