diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 35d978d02d3836d420e2f2b09c2f925e867918cb..c24946cd10dc69d536b2b640b315799d87ec420c 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -26,6 +26,7 @@ test:centos7.3: - source /export/soft/lua_lmod/centos7/lmod/lmod/init/bash - module use /scicore/soft/modules/all - module load foss/2021a + - module load wget/1.21.1-GCCcore-10.3.0 - module load CMake/3.23.1-GCCcore-10.3.0 - module load Python/3.9.5-GCCcore-10.3.0 - module load Eigen/3.4.0-GCCcore-10.3.0 @@ -74,9 +75,20 @@ test:centos7.3: -DCMAKE_C_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include' -DCMAKE_CXX_FLAGS='-L${EBROOTLIBPNG}/lib/ -L${EBROOTLIBTIFF}/lib/ -L${EBROOTZLIB}/lib/ -isystem ${EBROOTBOOST}/include -isystem ${EBROOTOPENMM}/include' -DCMAKE_EXE_LINKER_FLAGS=" -pthread" - - make -j 2 + - make -j 2 chemdict_tool - echo " ... done building OST." - - echo " Running unit tests for 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 CentOS 7."