v4.0.0 release

.github/pull_request_template.md

@@ -15,7 +15,7 @@ _Delete the items that do not apply_
 - Refactoring (no functional changes, no api changes)
 - Build related changes
 - Testing changes (e.g. new unit/integration/performance tests)
-- Documentation changes
+- Documentation or build script changes
 - Other (please describe):
 
 ### Does this introduce a breaking change?

.github/workflows/ci-github-action-auto-rebase.yaml

@@ -6,47 +6,47 @@ on:
       - develop
       - main
   push:
-      branches:
+    branches:
       - develop
       - main
-          
+
 jobs:
   rebase:
     if: |
       contains(github.event.pull_request.body, '!-> Feel free to automatically rebase this PR. <-!')
       && github.event.pull_request.auto_merge
-       
+
     runs-on: ubuntu-latest
     steps:
-    - name: Echo Github Context To Debug
-      run: echo "$GITHUB_CONTEXT"
-      env: 
-        GITHUB_CONTEXT: ${{ toJSON(github) }}
-    - name: Checkout Action
-      uses: actions/checkout@v2
-      with:
-        token: ${{ secrets.GITHUB_TOKEN }}
-        fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
-    - name: Automatic Rebase
-      run: tests/test_automation/github-actions/ci/run_step.sh rebase
-      env:
-        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-        QMCPACK_BOT_GPG_KEY: ${{ secrets.QMCPACK_BOT_GPG_KEY }}
-        QMCPACK_BOT_GPG_SIGNING_KEY: ${{ secrets.QMCPACK_BOT_GPG_SIGNING_KEY }}
+      - name: Echo Github Context To Debug
+        run: echo "$GITHUB_CONTEXT"
+        env:
+          GITHUB_CONTEXT: ${{ toJSON(github) }}
+      - name: Checkout Action
+        uses: actions/checkout@v4
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
+      - name: Automatic Rebase
+        run: tests/test_automation/github-actions/ci/run_step.sh rebase
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          QMCPACK_BOT_GPG_KEY: ${{ secrets.QMCPACK_BOT_GPG_KEY }}
+          QMCPACK_BOT_GPG_SIGNING_KEY: ${{ secrets.QMCPACK_BOT_GPG_SIGNING_KEY }}
 
   trigger-rebase:
     if: github.event_name == 'push'
 
     runs-on: ubuntu-latest
     steps:
-    - name: Checkout Action
-      uses: actions/checkout@v2
-      with:
-        token: ${{ secrets.GITHUB_TOKEN }}
-        fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
-    - name: Push Update To Opt'd in PR's
-      run: tests/test_automation/github-actions/ci/run_step.sh pull-rebase
-      env:
-        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-        QMCPACK_BOT_GPG_KEY: ${{ secrets.QMCPACK_BOT_GPG_KEY }}
-        QMCPACK_BOT_GPG_SIGNING_KEY: ${{ secrets.QMCPACK_BOT_GPG_SIGNING_KEY }}
+      - name: Checkout Action
+        uses: actions/checkout@v4
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
+      - name: Push Update To Opt'd in PR's
+        run: tests/test_automation/github-actions/ci/run_step.sh pull-rebase
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+          QMCPACK_BOT_GPG_KEY: ${{ secrets.QMCPACK_BOT_GPG_KEY }}
+          QMCPACK_BOT_GPG_SIGNING_KEY: ${{ secrets.QMCPACK_BOT_GPG_SIGNING_KEY }}

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

@@ -20,10 +20,10 @@ jobs:
       fail-fast: false
       matrix:
         jobname: [
-            GCC11-NoMPI-MKL-Real-Mixed, # mixed precision
-            GCC11-NoMPI-MKL-Complex-Mixed,
-            GCC11-NoMPI-MKL-Real, # full precision
-            GCC11-NoMPI-MKL-Complex,
+            GCC11-MPI-MKL-AFQMC-Real-Mixed, # mixed precision
+            GCC11-MPI-MKL-AFQMC-Complex-Mixed,
+            GCC11-MPI-MKL-AFQMC-Real, # full precision
+            GCC11-MPI-MKL-AFQMC-Complex,
           ]
 
     steps:
@@ -52,7 +52,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -71,7 +71,7 @@ jobs:
 
       - name: Checkout PR branch
         if: steps.check.outputs.triggered == 'true'
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           token: ${{secrets.GITHUB_TOKEN}}
           repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}}
@@ -91,7 +91,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -151,7 +151,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -170,7 +170,7 @@ jobs:
 
       - name: Checkout PR branch
         if: steps.check.outputs.triggered == 'true'
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           token: ${{secrets.GITHUB_TOKEN}}
           repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}}
@@ -190,7 +190,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -247,7 +247,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"
@@ -266,7 +266,7 @@ jobs:
 
       - name: Checkout PR branch
         if: steps.check.outputs.triggered == 'true'
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           token: ${{secrets.GITHUB_TOKEN}}
           repository: ${{fromJson(steps.request.outputs.data).head.repo.full_name}}
@@ -286,7 +286,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"

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

@@ -30,7 +30,7 @@ jobs:
 
     steps:
       - name: Checkout Action
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step_static.sh configure

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

@@ -25,17 +25,19 @@ jobs:
             GCC9-NoMPI-Debug-Real,
             GCC9-NoMPI-NoOMP-Real,
             GCC9-NoMPI-NoOMP-Complex,
-            GCC9-NoMPI-Sandbox-Real,
+            GCC9-MPI-Sandbox-Real,
+            GCC9-NoMPI-Sandbox-Complex,
             GCC9-MPI-Gcov-Real,
             GCC9-MPI-Gcov-Complex,
-            GCC11-NoMPI-Werror-Real,
-            GCC11-NoMPI-Werror-Complex,
-            GCC11-NoMPI-Werror-Real-Mixed,
-            GCC11-NoMPI-Werror-Complex-Mixed,
+            GCC12-NoMPI-Werror-Real,
+            GCC12-NoMPI-Werror-Complex,
+            GCC12-NoMPI-Werror-Real-Mixed,
+            GCC12-NoMPI-Werror-Complex-Mixed,
             Clang14-NoMPI-ASan-Real,
             Clang14-NoMPI-ASan-Complex,
             Clang14-NoMPI-UBSan-Real,
             Clang16-NoMPI-Offload-Real,
+            Clang16-NoMPI-Offload-Complex,
           ]
         include:
           - jobname: GCC9-NoMPI-Debug-Real
@@ -53,11 +55,16 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC9-NoMPI-Sandbox-Real
+          - jobname: GCC9-MPI-Sandbox-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
+          - jobname: GCC9-NoMPI-Sandbox-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
+              options: -u 1001
+
           - jobname: GCC9-MPI-Gcov-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
@@ -68,24 +75,24 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Real
+          - jobname: GCC12-NoMPI-Werror-Real
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Complex
+          - jobname: GCC12-NoMPI-Werror-Complex
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Real-Mixed
+          - jobname: GCC12-NoMPI-Werror-Real-Mixed
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
-          - jobname: GCC11-NoMPI-Werror-Complex-Mixed
+          - jobname: GCC12-NoMPI-Werror-Complex-Mixed
             container:
-              image: ghcr.io/qmcpack/ubuntu2110-serial:latest
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
               options: -u 1001
 
           - jobname: Clang14-NoMPI-ASan-Real
@@ -108,9 +115,14 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-clang:latest
               options: -u 1001
 
+          - jobname: Clang16-NoMPI-Offload-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-clang:latest
+              options: -u 1001
+
     steps:
       - name: Checkout Action
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step.sh configure
@@ -127,37 +139,40 @@ jobs:
 
       - name: Upload Coverage
         if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v4
         with:
           files: ../qmcpack-build/coverage.xml
           flags: tests-deterministic # optional
           name: codecov-QMCPACK # optional
           fail_ci_if_error: true # optional (default = false)
+        env:
+          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
 
   macos:
-    runs-on: macos-11
+    runs-on: macos-14
     env:
       GH_JOBNAME: ${{ matrix.jobname }}
       GH_OS: macOS
 
     strategy:
       fail-fast: false
       matrix:
-        jobname: [macOS-GCC11-NoMPI-Real]
+        jobname: [macOS-GCC14-NoMPI-Real]
 
     steps:
       - name: Checkout Action
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Set Python Version
         uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: "3.12"
 
       - name: Setup Dependencies
         run: |
-          brew install ninja hdf5 fftw boost
-          pip3 install numpy h5py pandas
+          brew upgrade || brew link --overwrite [email protected]
+          brew install gcc@14 ninja hdf5 fftw boost
+          python3 -m pip install numpy==1.26.4 h5py pandas
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step.sh configure
@@ -205,11 +220,11 @@ jobs:
             container:
               image: ghcr.io/qmcpack/centos-stream-gcc11:latest
               options: -u 1001
-        
+
     steps:
       - name: Checkout Action
-        uses: actions/checkout@v3
-      
+        uses: actions/checkout@v4
+
       - name: Echo Debug
         run: |
           echo $PATH