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MPIRUN_NPOPT: -n
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NWCHEM_EXECUTABLE: "singularity exec /big_scratch/nwchems.img nwchem "
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steps:
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- - name: pkg cleanup
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- run: |
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- df -h
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- if [[ $(uname -s) == "Linux" ]]; then
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- ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
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- dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
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- sudo apt-get purge -y azure-cli || true
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- sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
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- sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
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- if [[ $ubuntu_ver == "20.04" ]]; then
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- sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
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- sudo apt-get purge -y hhvm
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- sudo apt-get purge -y libgl1-mesa-dri
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- fi
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- if [[ $ubuntu_ver == "22.04" ]]; then
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- sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
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- fi
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- sudo apt-get -y clean
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- sudo apt-get autoremove -y
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- dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
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- df -h
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- fi
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- shell: bash
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- name: nwchem version tag
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run: |
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if [[ ${{ matrix.branch }} == master ]]; then
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