Move initial diagonalization after Fock matrix construction #6
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| name: Singularity Build (docker) | |
| on: | |
| push: | |
| branches: | |
| - master | |
| release: | |
| types: | |
| - published | |
| jobs: | |
| build-test-containers: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| # Keep going on other deployments if anything bloops | |
| fail-fast: false | |
| matrix: | |
| singularity_version: | |
| - '3.9.2' | |
| program: | |
| - 'mrchem' | |
| variant: | |
| - 'nompi' | |
| - 'openmpi4.0' | |
| container: | |
| image: quay.io/singularity/singularity:v${{ matrix.singularity_version }} | |
| options: --privileged | |
| name: Build ${{ matrix.program }}-${{ matrix.variant }} | |
| steps: | |
| - name: Check out code for the container builds | |
| uses: actions/checkout@v2 | |
| - name: Build container | |
| env: | |
| image_name: ${{ matrix.program }}_${{ matrix.variant }} | |
| recipe_name: Singularity.${{ matrix.variant }} | |
| run: | | |
| echo "Building ${{ matrix.program }} ${{ matrix.variant }}" | |
| echo "GITHUB_REF: ${GITHUB_REF}" | |
| echo "GITHUB_SHA: ${GITHUB_SHA}" | |
| echo "GITHUB_EVENT_NAME: $GITHUB_EVENT_NAME" | |
| echo "IMAGE_NAME=$image_name" >> $GITHUB_ENV | |
| # build container | |
| sudo -E singularity build container.sif recipes/"$recipe_name" | |
| # determine release tag | |
| if [[ ${GITHUB_EVENT_NAME} == "release" ]]; then | |
| # give release events tag "vX.Y.Z" (GITHUB_REF=refs/tags/vX.Y.Z) | |
| tag=$(basename $GITHUB_REF) | |
| else | |
| # give push events on master tag "latest" | |
| tag="latest" | |
| fi | |
| # Build the container and name by tag | |
| echo "TAG=$tag" >> $GITHUB_ENV | |
| - name: Login and deploy container | |
| run: | | |
| echo ${{ secrets.GITHUB_TOKEN }} | singularity remote login -u ${{ secrets.GHCR_USERNAME }} --password-stdin oras://ghcr.io | |
| echo "Pushing $IMAGE_NAME with tag $TAG" | |
| singularity push container.sif oras://ghcr.io/${GITHUB_REPOSITORY}/${IMAGE_NAME}:${TAG} |