diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 5285215ada0d7ce73407a373d858f2822864143f..6476bce78f8fc3708d528125e9090ba470b0e0dc 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -15,9 +15,7 @@ test:ubuntu22.04: - apt-get update -y - apt-get install -y cmake - apt-get install -y g++ - - apt-get install -y gfortran - apt-get install -y wget - - apt-get install -y tar - apt-get install -y libsqlite3-dev - apt-get install -y sip-dev - apt-get install -y libtiff-dev @@ -30,11 +28,37 @@ test:ubuntu22.04: - apt-get install -y python3-scipy - apt-get install -y python3-networkx - apt-get install -y clustalw - - apt-get install -y cython3 - 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." +