diff --git a/.github/workflows/cross_compile.yml b/.github/workflows/cross_compile.yml index 549320b..1d497fe 100644 --- a/.github/workflows/cross_compile.yml +++ b/.github/workflows/cross_compile.yml @@ -144,7 +144,7 @@ jobs: grep FROM Dockerfile fi - name: build_schedule - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} provenance: false diff --git a/.github/workflows/multiple_actions.yml b/.github/workflows/multiple_actions.yml index 7249594..5ab3f02 100644 --- a/.github/workflows/multiple_actions.yml +++ b/.github/workflows/multiple_actions.yml @@ -163,7 +163,7 @@ jobs: run: | echo "date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)" >> $GITHUB_ENV - name: build_filter - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} provenance: false @@ -330,7 +330,7 @@ jobs: echo "GITHUB_ENV" `cat $GITHUB_ENV` echo " tag " ${{ env.tag }} - name: build_schedule - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} provenance: false diff --git a/.github/workflows/nwchem-dev.gpu.yml b/.github/workflows/nwchem-dev.gpu.yml index 8e249fa..dcdec32 100644 --- a/.github/workflows/nwchem-dev.gpu.yml +++ b/.github/workflows/nwchem-dev.gpu.yml @@ -48,7 +48,7 @@ jobs: username: ${{ github.actor }} password: ${{ secrets.GITHUB_TOKEN }} - name: build_schedule - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} shm-size: 256m diff --git a/.github/workflows/nwchem-dev.qc.yml b/.github/workflows/nwchem-dev.qc.yml index 462dfb4..f5c1085 100644 --- a/.github/workflows/nwchem-dev.qc.yml +++ b/.github/workflows/nwchem-dev.qc.yml @@ -41,7 +41,7 @@ jobs: echo "::set-output name=arch::$(echo ${{matrix.archs }} | sed 's/linux//'|sed 's/\///g' )" shell: bash - name: build_schedule - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} context: ${{ matrix.folder }} diff --git a/.github/workflows/nwchem-podman.yml b/.github/workflows/nwchem-podman.yml index 797d3fc..4c9db84 100644 --- a/.github/workflows/nwchem-podman.yml +++ b/.github/workflows/nwchem-podman.yml @@ -120,7 +120,7 @@ jobs: run: | echo "date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)" >> $GITHUB_ENV - name: build_docker - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} context: ${{ matrix.folder }} diff --git a/.github/workflows/nwchem-shifter.yml b/.github/workflows/nwchem-shifter.yml index 9f7ab75..d518dc6 100644 --- a/.github/workflows/nwchem-shifter.yml +++ b/.github/workflows/nwchem-shifter.yml @@ -122,7 +122,7 @@ jobs: echo "date is $tag_date" echo "date=$tag_date" >> $GITHUB_ENV - name: build_docker - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} context: ${{ matrix.folder }} diff --git a/.github/workflows/ppc64le_xlf.yml b/.github/workflows/ppc64le_xlf.yml index 54d1723..36edbb2 100644 --- a/.github/workflows/ppc64le_xlf.yml +++ b/.github/workflows/ppc64le_xlf.yml @@ -95,7 +95,7 @@ jobs: fi shell: bash - name: build_schedule - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} context: ${{ matrix.folder }} diff --git a/.github/workflows/tamm-shifter.yml b/.github/workflows/tamm-shifter.yml index cf0aab4..8689e52 100644 --- a/.github/workflows/tamm-shifter.yml +++ b/.github/workflows/tamm-shifter.yml @@ -90,7 +90,7 @@ jobs: run: | echo "date=$(TZ=America/Los_Angeles date +%Y%m%d_%H%M%S)" >> $GITHUB_ENV - name: build_docker - uses: docker/build-push-action@v5 + uses: docker/build-push-action@v6 with: push: ${{ github.actor == github.repository_owner }} context: ${{ matrix.folder }} diff --git a/nwchem-dev.mpipr.nersc_podman.mpich4/Dockerfile b/nwchem-dev.mpipr.nersc_podman.mpich4/Dockerfile index 37fb235..a761a0d 100644 --- a/nwchem-dev.mpipr.nersc_podman.mpich4/Dockerfile +++ b/nwchem-dev.mpipr.nersc_podman.mpich4/Dockerfile @@ -196,5 +196,5 @@ ENV FFIELD=amber \ #clean unnecessary packages #RUN apt-get -y remove make curl unzip cmake && apt-get -y autoremove && apt-get clean -WORKDIR /data -ENTRYPOINT ["mpirun","-np","3","nwchem"] +#WORKDIR /data +#ENTRYPOINT ["mpirun","-np","3","nwchem"]