Merge branch 'nwchemgit:master' into mixed-precision-tce

.github/dependabot.yml

@@ -0,0 +1,11 @@
+# To get started with Dependabot version updates, you'll need to specify which
+# package ecosystems to update and where the package manifests are located.
+# Please see the documentation for all configuration options:
+# https://docs.github.com/github/administering-a-repository/configuration-options-for-dependency-updates
+
+version: 2
+updates:
+  - package-ecosystem: "github-actions" # See documentation for possible values
+    directory: "/" # Location of package manifests
+    schedule:
+      interval: "weekly"

.github/workflows/clear_cache.yml

@@ -0,0 +1,21 @@
+name: Clear all Github Actions caches
+on:
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+
+jobs:
+  my-job:
+    name: Delete all caches
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: list caches
+        uses: easimon/wipe-cache@main
+        with:
+          dry-run: 'true'
+      - name: clear caches
+        if: ${{ github.actor == github.repository_owner }}
+        uses: easimon/wipe-cache@main
+        with:
+          dry-run: 'false'

.github/workflows/docker_actions.yml

@@ -0,0 +1,88 @@
+name: nwchem_docker
+
+on:
+  release:
+  schedule:
+    - cron: '0 2 * * *'
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+
+jobs:
+  docker_build:
+    strategy:
+        fail-fast: false
+        matrix:
+          include:
+            - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran}
+            - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran}
+            - {folder: nwchem-dev, archs: linux/arm/v7, fc: gfortran}
+
+    runs-on: ubuntu-latest
+    timeout-minutes: 420
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+        with:
+          repository: 'nwchemgit/nwchem-dockerfiles'
+          fetch-depth: 5
+      - name: Setup cache
+        id: setup-cache
+        uses: actions/cache@v3
+        with:
+          path: |
+            ~/cache
+          key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
+      - name: Qemu
+        id: qemu
+        uses: docker/setup-qemu-action@v3
+        with:
+          image: tonistiigi/binfmt:qemu-v6.0.0-10
+      - name: Available platforms
+        run: |
+          echo ${{ steps.qemu.outputs.platforms }}
+          docker images
+      - name: Set up Docker Buildx
+        uses: docker/setup-buildx-action@v3
+        with:
+          driver-opts: |
+              image=moby/buildkit:v0.10.4
+      - name: fetch cache
+        if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
+        run: |
+          cd ${{ matrix.folder }}
+          if [[ -f ~/cache/libext.tar.bz2 ]]; then \
+          mkdir -p cache|| true ; \
+          rsync -av ~/cache/libext* cache/. ; \
+          echo "libext cache fetched" ; \
+          fi
+          echo "cache_hit=Y" >> $GITHUB_ENV
+      - name: negative-cache-hit-reporter
+        if: (steps.setup-cache.outputs.cache-hit != 'true')
+        run: |
+          echo "cache_hit=N" >> $GITHUB_ENV
+      - name: build_schedule
+        uses: docker/build-push-action@v5
+        with:
+          push: false
+          context: ${{ matrix.folder }}
+          platforms: ${{ matrix.archs }}
+          outputs: type=docker,dest=/tmp/nwchem_image.tar
+          tags: nwchem_image
+          build-args: |
+            FC=${{ matrix.fc }}
+            CACHE_HIT=${{ env.cache_hit }}
+            NWCHEM_BRANCH=${{ github.ref_name }}
+            GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }}
+      - name: store cache
+        run: |
+            mkdir -p ~/cache/
+            ls -l /tmp/nwchem_image.tar || true
+            docker load --input /tmp/nwchem_image.tar
+            docker images
+            docker inspect nwchem_image
+            docker run --privileged --user 0 --rm --platform ${{matrix.archs }} \
+            --entrypoint='/bin/cp' -v ~/cache:/data \
+            nwchem_image \
+            -rp /opt/nwchem/src/libext/libext.tar.bz2 /data/.  || true
+            ls -Ralrt ~/cache || true