NWChem/.travis.yml

language: c
matrix:
  include:
  - os: linux
    dist: trusty
    sudo: required
compiler:
  - gcc
env: == default ==
        NWCHEM_TOP=$TRAVIS_BUILD_DIR
        NWCHEM_TARGET=LINUX64
        NWCHEM_MODULES="nwdft driver stepper property hessian vib mp2_grad ccsd solvation python"
        USE_MPI=y
        USE_64TO32=y
        BLASOPT="-L$TRAVIS_BUILD_DIR/lib -lopenblas -lpthread -lrt"
        BLAS_SIZE=4
        SCALAPACK="-L$TRAVIS_BUILD_DIR/lib  -lscalapack -lnwclapack -lopenblas -lpthread -lrt"
        SCALAPACK_SIZE=4
        USE_PYTHONCONFIG=y
        PYTHONVERSION=2.7
        PYTHONHOME=/usr
        LD_LIBRARY_PATH=$TRAVIS_BUILD_DIR/lib:$LD_LIBRARY_PATH
before_script:
        - printenv TRAVIS_BUILD_DIR
        - printenv NWCHEM_TOP
        - sudo apt-get -y install gfortran gcc python-dev  cmake
        - sudo apt-get -y install libopenmpi-dev openmpi-bin tcsh make automake libtool autoconf 
        - sudo apt-get -y install perl
        - ls -lrt $TRAVIS_BUILD_DIR
        - ls -lrt $NWCHEM_TOP
        - cd $NWCHEM_TOP/src && make nwchem_config &&  make 64_to_32 >& 6log &
        - ./travis/build_openblas.sh
        - ./travis/build_scalapack.sh
        - sleep 1
script:
        - cd $NWCHEM_TOP/src/tce && make 64_to_32 >& 6log &
        - cd $NWCHEM_TOP/src && ../travis/sleep_loop.sh make  -j3
        - tail -2 $NWCHEM_TOP/src/6log
        - tail -2 $NWCHEM_TOP/src/tce/6log
        - head -2 $NWCHEM_TOP/src/tools/build/config.log
        - tail -2 $NWCHEM_TOP/src/tools/build/config.log
        - tail -10 $NWCHEM_TOP/src/make.log
        - cd $NWCHEM_TOP/src && make nwchem_config NWCHEM_MODULES="nwdft driver stepper property hessian vib mp2_grad ccsd solvation python tce" 
        - cd $NWCHEM_TOP/src/tce && head -2 dependencies && rm -f dependencies
        - grep -i dot $NWCHEM_TOP/src/tce/tce_residual_t1.F
        - make include_stamp dependencies >& dep.log && tail -2 dep.log
        - wait 
        - tail -2 $NWCHEM_TOP/src/tce/6log
        - grep -i dot $NWCHEM_TOP/src/tce/tce_residual_t1.F
        - cd $NWCHEM_TOP/src/tce && ../../travis/sleep_loop.sh make FDEBUG="-O0 -g" FOPTIMIZE="-O0 -g" -j4
        - tail -4 $NWCHEM_TOP/src/make.log
        - cd $NWCHEM_TOP/src && make link
        - cd $NWCHEM_TOP/QA && ./runtests.mpi.unix procs 2 dft_siosi3
        - cd $NWCHEM_TOP/QA && ./doafewqmtests.mpi 2
after_failure:
        - tail -20 $NWCHEM_TOP/src/tools/build/config.log
        - tail -10 $NWCHEM_TOP/src/tools/build/comex/config.log
        - grep -A 2 -B 2 -i error $NWCHEM_TOP/src/make.log 
        - head -200 $NWCHEM_TOP/src/make.log
        - tail -200 $NWCHEM_TOP/src/make.log
        - grep d= $NWCHEM_TOP/QA/testoutputs/dft_he2+.out
        - grep @ $NWCHEM_TOP/QA/testoutputs/h2o_opt.out