Merge pull request #124 from edoapra/master

updates
nwchemgit · Jun 17, 2024 · e8c2634 · e8c2634
2 parents 41f3edf + 651ad44
commit e8c2634
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Showing 9 changed files with 11 additions and 11 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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"]