cleanups & fixes

.github/workflows/multiple_actions.yml

@@ -186,7 +186,11 @@ jobs:
           cd /tmp
           umask u=rwx,g=rwx,o=rwx
           umask -S
-          svn export https://github.com/nwchemgit/nwchem/trunk/QA >& svnout.log
+          git clone --no-checkout https://github.com/nwchemgit/nwchem
+          cd nwchem
+          git sparse-checkout init --cone
+          git sparse-checkout set QA
+          git checkout
           cd QA
           if [[ ${{ matrix.archs }} != 'linux/arm/v7' && ${{ matrix.fc }} != 'nvfortran' ]]; then \
           docker run --shm-size 256m --rm --platform ${{matrix.archs }} \

.github/workflows/nwchem-shifter.yml

@@ -40,9 +40,18 @@ jobs:
           else 
             echo "fc=$(echo .${{matrix.fc }}  )"   >> $GITHUB_ENV
           fi
+      - name: openmp tag
+        id: openmp-tag
+        run: |
+          if [[ ${{ matrix.openmp }} == 'N'  ]]; then 
+            echo "omp_tag=_no_openmp"  >> $GITHUB_ENV
+          else 
+            echo "omp_tag="  >> $GITHUB_ENV
+          fi
+        shell: bash
       - name:  cache key
         run: |
-          echo "cache_key=${{ matrix.folder }}-${{ matrix.branch }}${{ env.fc }}-cache-v005" >> $GITHUB_ENV
+          echo "cache_key=${{ matrix.folder }}-${{ matrix.branch }}${{ env.fc }}${{ env.omp_tag}}-cache-v005" >> $GITHUB_ENV
       - name: Setup cache
         id: setup-cache
         uses: actions/cache@v3
@@ -86,15 +95,6 @@ jobs:
           ls -l cache/ ; \
           echo "======" ; \
           fi
-      - name: openmp tag
-        id: openmp-tag
-        run: |
-          if [[ ${{ matrix.openmp }} == 'N'  ]]; then 
-            echo "omp_tag=_no_openmp"  >> $GITHUB_ENV
-          else 
-            echo "omp_tag="  >> $GITHUB_ENV
-          fi
-        shell: bash
       - name: armci_net tag
         id: armci_net
         run: |
@@ -149,7 +149,11 @@ jobs:
           cd /tmp
           umask u=rwx,g=rwx,o=rwx
           umask -S
-          svn export https://github.com/nwchemgit/nwchem/trunk/QA >& svnout.log
+          git clone --no-checkout https://github.com/nwchemgit/nwchem
+          cd nwchem
+          git sparse-checkout init --cone
+          git sparse-checkout set QA
+          git checkout
           cd QA
           docker run --rm -e LD_LIBRARY_PATH="$MYLDPATH"  \
           -v `pwd`:/opt/nwchem/QA -w /opt/nwchem/QA --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \

nwchem-dev.mpipr.nersc.mpich4/Dockerfile

@@ -151,15 +151,15 @@ RUN         apt-get -q=2 update \
 	    && if [[ "$NWCHEM_BRANCH" == "release-7-2-0" ]]; then cd /opt/nwchem ; wget https://raw.githubusercontent.com/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/oned_getlohi.patch -P /tmp ; patch -p1 < /tmp/oned_getlohi.patch ; fi \
 	    && cd /opt/nwchem \
 	    && wget https://raw.githubusercontent.com/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/max_shells.patch -P /tmp/ &&  patch -p1 < /tmp/max_shells.patch \
-            && cd /opt/nwchem/src || { echo "Failure"; exit 1; } && make nwchem_config && make -j3  CUDA=nvcc V=-1 || { echo "Failure"; exit 1; } \
+            && cd /opt/nwchem/src || { echo "Failure"; exit 1; } && make nwchem_config && make -j3 USE_ARUR=y CUDA=nvcc V=-1 || { echo "Failure"; exit 1; } \
             &&  CUDA=nvcc   ../contrib/getmem.nwchem 1000  || true \
 	    && echo '*** ldd ***'  \
 	    && ldd ../bin/LINUX64/nwchem || { echo "Failure"; exit 1; } \
 	    && ls -lrt libext/libxc \
 	    && strip ../bin/$NWCHEM_TARGET/nwchem \
 	    && rm libext/libxc/install/bin/xc* || true \
 	    && ls -lrt libext/libxc \
-	    && cd libext ; tar cjvf libext.tar.bz2 lib/* libxc/install/lib/* libxc/install/include/* ||true \
+	    && cd libext ; tar cjvf libext.tar.bz2 lib/* libxc/install/lib/* libxc/install/include/* include/* ||true \
 	    && rm -rf lib/* libxc/install/lib/* libext_utils/* ||true \
 	    && cd $NWCHEM_TOP/src/NWints/simint/libsimint_source/ ; tar cjvf $NWCHEM_TOP/src/libext/simint.tar.bz2 simint_install/* || true \
 	    && rm -rf simint* *simint-generator* \