diff --git a/.github/workflows/multiple_actions.yml b/.github/workflows/multiple_actions.yml index 4cba992..e11dd40 100644 --- a/.github/workflows/multiple_actions.yml +++ b/.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 ${{matrix.archs }} \ diff --git a/.github/workflows/nwchem-shifter.yml b/.github/workflows/nwchem-shifter.yml index e010a75..0bb5179 100644 --- a/.github/workflows/nwchem-shifter.yml +++ b/.github/workflows/nwchem-shifter.yml @@ -40,9 +40,18 @@ jobs: else echo "fc=$(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' \ diff --git a/nwchem-dev.mpipr.nersc.mpich4/Dockerfile b/nwchem-dev.mpipr.nersc.mpich4/Dockerfile index 845067f..6bdbcc9 100644 --- a/nwchem-dev.mpipr.nersc.mpich4/Dockerfile +++ b/nwchem-dev.mpipr.nersc.mpich4/Dockerfile @@ -151,7 +151,7 @@ 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/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/max_shells.patch -P /tmp/ && patch -p1 < /tmp/max_shells.patch \ - && cd /opt/nwchem/src || { echo "Failure"; exit 1; } && make nwchem_config && make -j3 CUDA=nvcc V=-1 || { echo "Failure"; exit 1; } \ + && cd /opt/nwchem/src || { echo "Failure"; exit 1; } && make nwchem_config && make -j3 USE_ARUR=y CUDA=nvcc V=-1 || { echo "Failure"; exit 1; } \ && CUDA=nvcc ../contrib/getmem.nwchem 1000 || true \ && echo '*** ldd ***' \ && ldd ../bin/LINUX64/nwchem || { echo "Failure"; exit 1; } \ @@ -159,7 +159,7 @@ RUN apt-get -q=2 update \ && strip ../bin/$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* \