Merge pull request #3840 from QMCPACK/rc_3130

Merge Rc 3130 to main for release

Author: prckent

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

@@ -1,18 +1,113 @@
-name: GitHub Actions self-hosted CI
+name: ornl CI
 
 on:
   issue_comment:
     types: [created]
 
 jobs:
-  gpu-cuda:
+  sulfur-cpu:
     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, gpu, cuda]
+    runs-on: [self-hosted, Linux, X64, ornl-sulfur-1]
+
+    env:
+      GH_JOBNAME: ${{matrix.jobname}}
+      GH_OS: Linux
+    strategy:
+      fail-fast: false
+      matrix:
+        jobname: [
+            GCC8-NoMPI-MKL-Real-Mixed, # mixed precision
+            GCC8-NoMPI-MKL-Complex-Mixed,
+            GCC8-NoMPI-MKL-Real, # full precision
+            GCC8-NoMPI-MKL-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 "::set-output name=triggered::true"
+
+      # 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/[email protected]
+        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: Sibz/github-status-action@v1
+        with:
+          authToken: ${{secrets.GITHUB_TOKEN}}
+          context: "ornl-sulfur CI ${{ matrix.jobname }}"
+          state: "pending"
+          sha: ${{fromJson(steps.request.outputs.data).head.sha}}
+          target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}
+
+      - name: Get PR information
+        if: steps.check.outputs.triggered == 'true'
+        id: pr_data
+        run: |
+          echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
+          echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
+          echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
+          echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
+
+      - name: Checkout PR branch
+        if: steps.check.outputs.triggered == 'true'
+        uses: actions/checkout@v2
+        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.sh configure
+
+      - name: Build
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step.sh build
+
+      - name: Test
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step.sh test
+
+      - name: Report PR status
+        if: always() && steps.check.outputs.triggered == 'true'
+        uses: Sibz/github-status-action@v1
+        with:
+          authToken: ${{secrets.GITHUB_TOKEN}}
+          context: "ornl-sulfur 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}}
+
+  sulfur-cuda:
+    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-sulfur-2]
 
     env:
       GH_JOBNAME: ${{matrix.jobname}}
@@ -25,12 +120,11 @@ jobs:
             GCC8-NoMPI-Legacy-CUDA-Complex-Mixed,
             GCC8-NoMPI-Legacy-CUDA-Real, # full precision
             GCC8-NoMPI-Legacy-CUDA-Complex,
-            GCC8-MPI-CUDA-AFQMC-Real-Mixed, # auxiliary field, requires MPI
-            GCC8-MPI-CUDA-AFQMC-Complex-Mixed,
-            GCC8-MPI-CUDA-AFQMC-Real,
-            GCC8-MPI-CUDA-AFQMC-Complex,
             Clang14Dev-MPI-CUDA-AFQMC-Offload-Real-Mixed, # auxiliary field, offload requires development llvm14
             Clang14Dev-MPI-CUDA-AFQMC-Offload-Real,
+            Intel19-MPI-CUDA-AFQMC-Real-Mixed, # auxiliary field, requires MPI
+            Intel19-MPI-CUDA-AFQMC-Complex-Mixed,
+            Intel19-MPI-CUDA-AFQMC-Real,
           ]
 
     steps:
@@ -62,7 +156,7 @@ jobs:
         uses: Sibz/github-status-action@v1
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
-          context: "GitHub Actions self-hosted CI ${{ matrix.jobname }}"
+          context: "ornl-sulfur 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}}
@@ -101,19 +195,19 @@ jobs:
         uses: Sibz/github-status-action@v1
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
-          context: "GitHub Actions self-hosted CI ${{matrix.jobname}}"
+          context: "ornl-sulfur 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}}
 
-  gpu-rocm:
+  nitrogen-rocm:
     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, gpu, rocm]
+    runs-on: [self-hosted, Linux, X64, ornl-nitrogen-1]
 
     env:
       GH_JOBNAME: ${{matrix.jobname}}
@@ -158,7 +252,102 @@ jobs:
         uses: Sibz/github-status-action@v1
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
-          context: "GitHub Actions self-hosted CI ${{ matrix.jobname }}"
+          context: "ornl-nitrogen CI ${{matrix.jobname}}"
+          state: "pending"
+          sha: ${{fromJson(steps.request.outputs.data).head.sha}}
+          target_url: https://github.com/${{github.repository}}/actions/runs/${{github.run_id}}
+
+      - name: Get PR information
+        if: steps.check.outputs.triggered == 'true'
+        id: pr_data
+        run: |
+          echo "::set-output name=branch::${{ fromJson(steps.request.outputs.data).head.ref }}"
+          echo "::set-output name=repo_name::${{ fromJson(steps.request.outputs.data).head.repo.full_name }}"
+          echo "::set-output name=repo_clone_url::${{ fromJson(steps.request.outputs.data).head.repo.clone_url }}"
+          echo "::set-output name=repo_ssh_url::${{ fromJson(steps.request.outputs.data).head.repo.ssh_url }}"
+
+      - name: Checkout PR branch
+        if: steps.check.outputs.triggered == 'true'
+        uses: actions/checkout@v2
+        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.sh configure
+
+      - name: Build
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step.sh build
+
+      - name: Test
+        if: steps.check.outputs.triggered == 'true'
+        run: tests/test_automation/github-actions/ci/run_step.sh test
+
+      - name: Report PR status
+        if: always() && steps.check.outputs.triggered == 'true'
+        uses: Sibz/github-status-action@v1
+        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}}
+
+  nitrogen-cuda:
+    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-nitrogen-2]
+
+    env:
+      GH_JOBNAME: ${{matrix.jobname}}
+      GH_OS: Linux
+    strategy:
+      fail-fast: false
+      matrix:
+        jobname: [
+            GCC8-MPI-CUDA-AFQMC-Real-Mixed, # auxiliary field, requires MPI
+            GCC8-MPI-CUDA-AFQMC-Complex-Mixed,
+            GCC8-MPI-CUDA-AFQMC-Real,
+            GCC8-MPI-CUDA-AFQMC-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 "::set-output name=triggered::true"
+
+      # 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/[email protected]
+        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: Sibz/github-status-action@v1
+        with:
+          authToken: ${{secrets.GITHUB_TOKEN}}
+          context: "ornl-nitrogen 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}}
@@ -197,7 +386,7 @@ jobs:
         uses: Sibz/github-status-action@v1
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
-          context: "GitHub Actions self-hosted CI ${{matrix.jobname}}"
+          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}}

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

@@ -22,6 +22,10 @@ jobs:
       matrix:
         jobname:
           [
+            GCC9-NoMPI-Debug-Real,
+            GCC9-NoMPI-NoOMP-Real,
+            GCC9-NoMPI-NoOMP-Complex,
+            GCC9-NoMPI-Sandbox-Real,
             GCC9-MPI-Gcov-Real,
             GCC9-MPI-Gcov-Complex,
             GCC11-NoMPI-Werror-Real,
@@ -32,6 +36,26 @@ jobs:
             Clang12-NoMPI-Offload-Real,
           ]
         include:
+          - jobname: GCC9-NoMPI-Debug-Real
+            container:
+              image: williamfgc/qmcpack-ci:ubuntu20-openmpi
+              options: -u 1001
+
+          - jobname: GCC9-NoMPI-NoOMP-Real
+            container:
+              image: williamfgc/qmcpack-ci:ubuntu20-openmpi
+              options: -u 1001
+
+          - jobname: GCC9-NoMPI-NoOMP-Complex
+            container:
+              image: williamfgc/qmcpack-ci:ubuntu20-openmpi
+              options: -u 1001
+
+          - jobname: GCC9-NoMPI-Sandbox-Real
+            container:
+              image: williamfgc/qmcpack-ci:ubuntu20-openmpi
+              options: -u 1001
+
           - jobname: GCC9-MPI-Gcov-Real
             container:
               image: williamfgc/qmcpack-ci:ubuntu20-openmpi

CHANGELOG.md

@@ -2,6 +2,41 @@
 
 Notable changes to QMCPACK are documented in this file.
 
+## [3.13.0] - 2022-02-16
+
+### Notes
+
+This release incorporates support for trial wavefunctions from Quantum ESPRESSO 7.0 and adds GPAW support for the first
+time. Non-local pseudopotential derivatives are fully supported in the optimizer and recommended in standard calculations.  
+Numerous minor bug fixes, test and installation improvements have been made. Behind the scenes updates include
+maturation of the OpenMP target offload implementation and the batched drivers, a partial implementation of fast force
+calculations, and ongoing modernization of the code. This is a recommended release for all users.
+
+* Support for Quantum ESPRESSO (QE) 7.0 [\#3683](https://github.com/QMCPACK/qmcpack/pull/3683)
+* Support for GPAW and GPAW to QMCPACK converter [\#3490](https://github.com/QMCPACK/qmcpack/issues/3490)
+* use_nonlocalpp_deriv is fully supported and preferred in optimization [\#3785](https://github.com/QMCPACK/qmcpack/pull/3785) and others.
+* Save and restore of variational parameters during optimization [\#3640](https://github.com/QMCPACK/qmcpack/pull/3640)
+* Twist attribute takes precedence over twistnum. Twist is preferred specification. [\#3799](https://github.com/QMCPACK/qmcpack/pull/3799)
+* Fixed inconsistent twist directions between electron gas and spline wavefunctions [\#1386](https://github.com/QMCPACK/qmcpack/issues/1386)
+* Fixed reported Madelung constant in CoulombPBCAA [\#3806](https://github.com/QMCPACK/qmcpack/pull/3806)
+* More robust computation of reference ion-ion Coulomb energy [\#3763](https://github.com/QMCPACK/qmcpack/pull/3763)
+* Expanded test set, including more coverage of plane-wave basis sets and complex molecules [\#3105](https://github.com/QMCPACK/qmcpack/issues/3105), [\#3822](https://github.com/QMCPACK/qmcpack/issues/3822)
+* More consistent python invocations [\#3680](https://github.com/QMCPACK/qmcpack/issues/3680)
+* Builds with OpenMP disabled (QMC\_OMP=0) again supported [\#3723](https://github.com/QMCPACK/qmcpack/pull/3723)
+* Modernization of HDF5 usage e.g. [\#3705](https://github.com/QMCPACK/qmcpack/pull/3705)
+* Minimum supported Intel classic compiler version is 19.1. [\#3747](https://github.com/QMCPACK/qmcpack/pull/3747)
+* Various minor bug fixes and ongoing code cleanup. 
+
+### NEXUS
+
+* Nexus: Add --user $USER to squeue command [\#3796](https://github.com/QMCPACK/qmcpack/pull/3796) 
+* Nexus: Add Example and tests for qdens-radial tool [\#3676](https://github.com/QMCPACK/qmcpack/pull/3676)
+* Nexus: Add Lowdin example [\#3666](https://github.com/QMCPACK/qmcpack/pull/3666)
+* Nexus: Fixed Nexus 'install' target [\#3720](https://github.com/QMCPACK/qmcpack/issues/3720)
+* Nexus: Harden Nexus excitation checks [\#3729](https://github.com/QMCPACK/qmcpack/pull/3729)
+* Nexus: Small fix to excitation checks [\#3701](https://github.com/QMCPACK/qmcpack/pull/3701)
+* Nexus: Faster configuration time [\#3706](https://github.com/QMCPACK/qmcpack/pull/3706)
+
 ## [3.12.0] - 2021-12-08
 
 ### Notes

CMake/ClangCompilers.cmake

@@ -12,7 +12,9 @@ endif()
 
 # Enable OpenMP
 if(QMC_OMP)
-  set(ENABLE_OPENMP 1)
+  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fopenmp")
+  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
+
   if(ENABLE_OFFLOAD)
     if (QMC_CUDA2HIP)
       set(OFFLOAD_TARGET_DEFAULT "amdgcn-amd-amdhsa")
@@ -54,8 +56,6 @@ if(QMC_OMP)
       set(OPENMP_OFFLOAD_COMPILE_OPTIONS "${OPENMP_OFFLOAD_COMPILE_OPTIONS} -Wno-unknown-cuda-version")
     endif()
   endif()
-  set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fopenmp")
-  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
 endif(QMC_OMP)
 
 # Set clang specific flags (which we always want)
@@ -133,15 +133,6 @@ elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64" OR CMAKE_SYSTEM_PROCESSOR MATCHES
     set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -mcpu=native")
     set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -mcpu=native")
   endif() #(CMAKE_CXX_FLAGS MATCHES "-mcpu=" OR CMAKE_C_FLAGS MATCHES "-mcpu=")
-
-  if(CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64")
-    # Ensure PowerPC builds include optimization flags in release and release-with-debug builds
-    # Otherwise these are missing (2020-06-22)
-    set(CMAKE_C_FLAGS_RELEASE "${CMAKE_C_FLAGS_RELEASE} -O3 -DNDEBUG")
-    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -O3 -DNDEBUG")
-    set(CMAKE_C_FLAGS_RELWITHDEBINFO "${CMAKE_C_FLAGS_RELWITHDEBINFO} -O3 -DNDEBUG")
-    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -O3 -DNDEBUG")
-  endif()
 endif()
 
 # Add static flags if necessary