diff --git a/.github/workflows/MultiXscale:compile_lammps.yml b/.github/workflows/MultiXscale:compile_lammps.yml new file mode 100644 index 00000000000..7d924d8d2cc --- /dev/null +++ b/.github/workflows/MultiXscale:compile_lammps.yml @@ -0,0 +1,54 @@ +name: MultiXscale-compile_lammps +run-name: Compile new Plugin OBMD +on: + push: + paths: + - '.github/**' + - 'src/OBMD/**' + - 'examples/OBMD/**' +jobs: + build: + runs-on: ${{ matrix.os }} + strategy: + matrix: + os: + - ubuntu-24.04-arm + - ubuntu-24.04 + steps: + - uses: actions/checkout@v4 + with: + repository: lammps/lammps + path: lammps_upstream + # Can change the LAMMPS commit which will be build by updating LAMMPS_COMMIT_PATCH https://github.com/laraPPr/lammps/settings/variables/actions + ref: ${{ vars.LAMMPS_COMMIT_PATCH }} + - uses: actions/checkout@v4 + with: + path: lammps_dev + - name: Generate patch file + continue-on-error: true + run: | + # make patch file + diff -ruN --exclude .* lammps_upstream lammps_dev > LAMMPS-2Aug2023_lammps_obmd_package.patch + - name: Check if patch file was generated + run: | + ls LAMMPS-2Aug2023_lammps_obmd_package.patch + cat LAMMPS-2Aug2023_lammps_obmd_package.patch + - uses: actions/checkout@v4 + with: + repository: multixscale/dev.eessi.io-lammps-plugin-obmd + path: multixscale_dev + - uses: eessi/github-action-eessi@v3 + - name: set up EasyBuild + run: | + pwd + mkdir -p multixscale_dev/easyconfigs/l/LAMMPS && cp LAMMPS-2Aug2023_lammps_obmd_package.patch multixscale_dev/easyconfigs/l/LAMMPS/. + module load EESSI-extend/2023.06-easybuild + eb --show-config + echo "Get EasyConfig" + # Can change the LAMMPS commit which will be build by updating LAMMPS_COMMIT_BUILD https://github.com/laraPPr/lammps/settings/variables/actions + eb multixscale_dev/easyconfigs/LAMMPS_OBMD-foss-2023a-software-commit.eb --software-commit ${{ vars.LAMMPS_COMMIT_BUILD }} --include-easyblocks-from-commit 3725813434972232adde2d84c882801fae629ddf + module avail LAMMPS + module load LAMMPS/${{ vars.LAMMPS_COMMIT_BUILD }}-foss-2023a-kokkos-dev_OBMD + echo $EBROOTLAMMPS + ls $EBROOTLAMMPS + mpirun -np 4 --oversubscribe lmp -in $EBROOTLAMMPS/examples/OBMD/in.OBMD