mdimechanic.yml

code_name: 'LAMMPS'
docker:
  image_name: 'mdi/lammps'

  build_image:
    - apt-get clean
    - apt-get update --fix-missing
    - apt-get install -y git wget vim
    - pip install cmake
    - pip install pymdi
    - pip install mpi4py

    - echo "export PATH=$PATH:/repo/build/lammps/build" >> ~/.profile

  build_code:
    # Obtain a clone of LAMMPS
    - |
      if [ ! -d "build/lammps" ]; then
        git clone https://github.com/lammps/lammps.git build/lammps
      fi
    - LAMMPS_INSTALL='mpi'

    # Configure LAMMPS
    #- cd build/lammps/src
    #- make yes-asphere
    #- make yes-body
    #- make yes-class2
    #- make yes-colloid
    #- make yes-compress
    #- make yes-coreshell
    #- make yes-dipole
    #- make yes-granular
    #- make yes-kspace
    #- make yes-manybody
    #- make yes-mc
    #- make yes-misc
    #- make yes-molecule
    #- make yes-opt
    #- make yes-peri
    #- make yes-qeq
    #- make yes-replica
    #- make yes-rigid
    #- make yes-shock
    #- make yes-srd
    #- make yes-mdi

    # Build the MDI Library
    #- cd ../lib/mdi
    #- python Install.py -m gcc
    #- cd ../../src
  
    # Build LAMMPS
    - cd build
    - mkdir -p lammps/build
    - cd lammps/build
    - cmake -D PKG_RIGID=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes -D PKG_MDI=yes -D BUILD_SHARED_LIBS=yes -D LAMMPS_MACHINE=mpi ../cmake
    - make
    - cp lmp_mpi lmp_mdi
    - cp liblammps_mpi.so liblammps.so
    #- if test "${LAMMPS_INSTALL}" = 'serial'; then make mpi-stubs; fi
    #- make -j 4 mode=shared "${LAMMPS_INSTALL}"
    #- cp lmp_"${LAMMPS_INSTALL}" lmp_mdi

  validate_engine:
    # Confirm that the engine's executable exists
    - ENGINE_EXECUTABLE="build/lammps/build/lmp_mdi"
    - |
      if test -f "$ENGINE_EXECUTABLE"; then
        echo "$ENGINE_EXECUTABLE exists"
      else
        echo "Could not find engine executable: $ENGINE_EXECUTABLE"
        exit 1
      fi

    # Run a test calculation to confirm that the engine can run correctly
    - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/repo/build/lammps/src
    - cd tests/engine_validation
    - ../../${ENGINE_EXECUTABLE} -in lammps.in > lammps.out
    - echo "Test output:"
    - cat lammps.out

    # Run the MDI example calculations
    #- cd ../../
    #- cd build/lammps/examples/USER/mdi
    #- bash -e Script.sh

#  build_engine:
#    # Obtain a clone of LAMMPS
#    - |
#      if [ ! -d "build/lammps" ]; then
#        git clone https://github.com/MolSSI-MDI/lammps.git --branch mdi build/lammps
#      fi
#    - |
#      if [ ! -d "build/lammps/build" ]; then
#        mkdir build/lammps/build
#      fi
#    - cd build/lammps/build
#    - cmake -D PKG_RIGID=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes -D PKG_USER-MDI=yes ../cmake
#    - make -j 4

engine_tests:
  script:
    - export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/repo/build/lammps/src
    - cd tests/mdi_test
    - ../../build/lammps/build/lmp_mdi -mdi "${MDI_OPTIONS}" -in lammps.in > lammps.out




run_scripts:
  min_driver:
    containers:
      container1:
        image: 'mdi/lammps:dev'
        script:
          - cd tests/driver_test
          - ../../build/lammps/build/lmp_mdi -mdi "-method TCP -role ENGINE -name LAMMPS -port 8021 -hostname localhost" -in water.in > water.out &
          - python min_driver.py -mdi "-method TCP -role DRIVER -name driver -port 8021"

  plugin:
    containers:
      container1:
        image: 'mdi/lammps:dev'
        script:
          - cd tests/plugin
          - mpiexec -n 1 python3 plugin_driver.py --plugin_name "lammps" --mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/lammps/build" --plugin_command_line "-in water.in"