.gitlab-ci.yml

# these are the different stages for our pipelines
# jobs in the same stage run in parallel 
# next stage doesn't start until previous stage finishes with 'OK'
# by now we only do build and test, we could add another stage "deploy" if
# needed
stages:
  - test

# Ubuntu22.04 STAGE
test:ubuntu22.04:
  stage: test
  image: ubuntu:22.04
  before_script:
    - echo "Running ubuntu22.04 'before_script'..."
    - apt-get update -y
    - apt-get install -y cmake
    - apt-get install -y g++
    - apt-get install -y wget
    - apt-get install -y libsqlite3-dev
    - apt-get install -y sip-dev
    - apt-get install -y libtiff-dev
    - apt-get install -y libfftw3-dev
    - apt-get install -y libeigen3-dev
    - apt-get install -y libboost-all-dev
    - apt-get install -y libpng-dev
    - apt-get install -y python3-all
    - apt-get install -y python3-numpy
    - apt-get install -y python3-scipy
    - apt-get install -y python3-networkx
    - apt-get install -y clustalw
    - apt-get install -y voronota
    - apt-get install -y libopenmm-dev
    - apt-get install -y libparasail-dev
    - echo "... done running ubuntu22.04 'before_script'."
  script:
  - echo "Testing on Ubuntu 22.04..."
  - echo "    Building OST..."
  - mkdir build-ci
  - cd build-ci
  - cmake .. -DOPTIMIZE=ON
             -DENABLE_GFX=ON
             -DENABLE_GUI=OFF
             -DENABLE_INFO=OFF
             -DENABLE_MM=1
             -DOPEN_MM_PLUGIN_DIR=/usr/lib/x86_64-linux-gnu/openmm
             -DENABLE_PARASAIL=1
  - make -j 2
  - echo "    ... done building OST."
  - echo "    Downloading chemical compounds..."
  - wget ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
  - echo "    ... done downloading compounds"
  - echo "    Building a compound library..."
  - stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb -i
  - stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm
  - echo "    ... done building the compound lib."
  - echo "    Building OST with the compound lib..."
  - cmake .. -DCOMPOUND_LIB=compounds.chemlib
  - make -j 2
  - echo "    ... done building OST with the compound library..."
  - echo "    Running unit tests for OST..."
  - make check
  - echo "    ... done running unit tests for OST..." 
  - echo "... done testing on Ubuntu 22.04."