.gitlab-ci.yml

# This is a GitLab CI/CD configuration file for AngstromCube

stages:     # List of stages for jobs, and their order of execution
  - build
  - test
  - run

build_on_JUSUF:
  id_tokens:
    SITE_ID_TOKEN:
      aud: "https://gitlab.jsc.fz-juelich.de"
  stage: build
  script:
    - echo "Set module environment"
    - module --force purge && module load Stages/2024  Intel/2023.2.1  ParaStationMPI/5.9.2-1-mt  imkl-FFTW/2023.2.0  CMake  CUDA/12
    - export MKL_ROOT=/p/software/jusuf/stages/2024/software/imkl-FFTW/2023.2.0-ipsmpi-2023a/
    - echo "Start build system..."
    - rm -rf build && mkdir build && cd build
    - cmake .. -DCMAKE_INSTALL_PREFIX=~/a43 -DHAS_MKL=ON -DHAS_MPI=ON -DHAS_DEVEL=ON -DHAS_TFQMRGPU=ON -DHAS_RAPIDXML=ON -DHAS_RAPIDJSON=OFF -DHAS_FFTW=ON -DHAS_OPENMP=ON
    - echo "Compiling the code..."
    - make -j
    - cd ..
    - echo "Compile complete."
    - ls ~/a43/lib64 ~/a43/bin
  tags:         # Set tags such that we can use the shared runners of the JSC gitlab
    - jacamar
    - jusuf 
    - login     # Compile on login node
    - shell

interfaces_on_JUSUF:
  id_tokens:
    SITE_ID_TOKEN:
      aud: "https://gitlab.jsc.fz-juelich.de"
  stage: test
  script:
    - echo "Set module environment"
    - module --force purge && module load Stages/2023 GCC/11.3.0 ParaStationMPI/5.8.0-1-mt imkl-FFTW/2022.1.0 Julia
    - module --force purge && module load Stages/2022 GCC/11.2.0 ParaStationMPI/5.5.0-1 imkl/2021.4.0 CMake CUDA/11.5
    - export MKL_ROOT=/p/software/jusuf/stages/2022/software/imkl/2021.4.0/mkl/latest
    - ls ~/a43/lib64 # libliveatom.so needs to be here
    - echo "Test Python interface"
    - cd interfaces/Python
    - rm ./libliveatom.so && ln -s ~/a43/lib64/libliveatom.so .
    - python3 ./test_live_atom.py
    - cd -
    - echo "Test Julia interface"
    - cd interfaces/Julia
    - rm ./libliveatom.so && ln -s ~/a43/lib64/libliveatom.so .
    - ./test_live_atom.jl
    - cd -
    - echo "Test Fortran interface"
    - cd interfaces/F90
    - rm ./libliveatom.so && ln -s ~/a43/lib64/libliveatom.so .
    - make -B # compile
    - ./test_live_atom
    - cd -
    - echo "Test C interface"
    - cd interfaces/C
    - rm ./libliveatom.so && ln -s ~/a43/lib64/libliveatom.so .
    - make -B # compile
    - ./test_live_atom
    - cd -
    - echo "Interface tests complete."
  tags:         # Set tags such that we can use the shared runners of the JSC gitlab
    - jacamar
    - jusuf 
    - login     # Compile on login node
    - shell

test_on_JUSUF:
  id_tokens:
    SITE_ID_TOKEN:
      aud: "https://gitlab.jsc.fz-juelich.de"
  stage: test
  script:
    - echo "Run A43 unit tests..."
    - module --force purge && module load Stages/2023  GCC/11.3.0  ParaStationMPI/5.8.0-1-mt imkl-FFTW/2022.1.0 CMake 
    - module --force purge && module load Stages/2022 GCC/11.2.0 ParaStationMPI/5.5.0-1 imkl/2021.4.0 CMake CUDA/11.5
    - export MKL_ROOT=/p/software/jusuf/stages/2022/software/imkl/2021.4.0/mkl/latest
    - pwd
    - ls ~/a43/lib64 ~/a43/bin
    - cd test
    - mkdir -p pot # directory for the Zeff.00Z files
    - rm -f                                    atoms.xyz
    - echo "1"                               > atoms.xyz
    - echo "#cell 2.277 2.277 2.277 p p p"  >> atoms.xyz
    - echo "Cu 0 0 0"                       >> atoms.xyz
    - ls -lrt atoms.xyz
    - echo "# 16 x 16 x 16" > vtot.dat
    - ls -lrt vtot.dat
    - cp Hmt_vacuum_8x8x8.xml Hmt.xml
    - ls -lrt Hmt.xml
    - ~/a43/bin/a43 --test
    - cd ..
    - echo "A43 unit tests done."
  tags:
    - jacamar
    - jusuf 
    - login
    - shell

run_on_JUSUF:
  id_tokens:
    SITE_ID_TOKEN:
      aud: "https://gitlab.jsc.fz-juelich.de"
  stage: run
  script:
    - echo "Run green unit tests..."
    - module --force purge && module load Stages/2023  GCC/11.3.0  ParaStationMPI/5.8.0-1-mt imkl-FFTW/2022.1.0 CMake 
    - module --force purge && module load Stages/2022 GCC/11.2.0 ParaStationMPI/5.5.0-1 imkl/2021.4.0 CMake CUDA/11.5
    - export MKL_ROOT=/p/software/jusuf/stages/2022/software/imkl/2021.4.0/mkl/latest
    - pwd
    - ls ~/a43/lib64 ~/a43/bin
    - ~/a43/bin/green --test
    - echo "green unit tests done."
  tags:
    - jacamar
    - jusuf 
    - login    # ToDo Run other tests on backend --> change to compute
    - shell    # ToDo Run other tests on backend --> change to slurm