.travis.yml

# After changing this file, check it on:
#   http://lint.travis-ci.org/

language: python

# Run jobs on container-based infrastructure, can be overridden per job
sudo: false
dist: trusty

python:
    - 2.7
    - 3.5
    - 3.6

before_install:
  - ls
  - pwd
  - uname -a
  - free -m
  - df -h
  - ulimit -a

install:
    # Pull down a miniconda
  - wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;
  - bash miniconda.sh -b -p $HOME/miniconda
  - export PATH="$HOME/miniconda/bin:$PATH"

    # Build out the environment
  - hash -r
  - conda config --set always_yes yes --set changeps1 no
  - conda update -q conda
  - conda info -a

    # swig: for building CCTools
    # future: for builtins
    
  - conda create -q -n forcebalance_env python=$TRAVIS_PYTHON_VERSION numpy scipy lxml networkx swig future
  - source activate forcebalance_env

    # Add conda-forge and omnia to your channel list
  - conda config --add channels omnia --add channels conda-forge
  
    # Update to conda-forge versions of packages
  - conda update --yes --all

    # Install Work Queue
  # - conda install swig
  # - cctools_src="cctools-4.3.2-source"
  # - cctools_pfx="$HOME/opt/cctools/4.3.2"
  # - wget http://www3.nd.edu/~ccl/software/files/$cctools_src.tar.gz
  # - tar xzf $cctools_src.tar.gz
  # - cd $cctools_src
  # - sed -i s/"config_perl_path=auto"/"config_perl_path=no"/g configure
  # - sed -i s/"config_globus_path=auto"/"config_globus_path=no"/g configure
  # - pypath=$(dirname $(dirname $(which python)))
  # - echo $pypath; ls $pypath
  # - swgpath=$(dirname $(dirname $(which swig)))
  # - ./configure --prefix $cctools_pfx --with-python-path $pypath --with-swig-path $swgpath
  # - make -j 2 &> make.log
  # - make install &> install.log
  # - cd work_queue
  # - make install
  # - cd ../..
  # - cp -r $cctools_pfx/

    # Omnia packages
  - conda install -c omnia pymbar openmm

    # Gromacs
  - wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.7.tar.gz
  - echo "Extracting Gromacs - log suppressed.."
  - tar xvzf gromacs-4.6.7.tar.gz &> untar.log
  - cd gromacs-4.6.7
  - mkdir build_d
  - cd build_d
    # Build double precision version
  - echo "Building Gromacs double precision - logs suppressed..."
  - cmake .. -DCMAKE_INSTALL_PREFIX=/home/travis/opt/gromacs/4.6.7 -DGMX_DOUBLE=ON -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON &> config.log
  - make -j 2 &> make.log
  - make install &> install.log
  - tail -500 install.log
  - cd ..
  - mkdir build_s
  - cd build_s
    # Build double precision version
  - echo "Building Gromacs single precision - log suppressed.."
  - cmake .. -DCMAKE_INSTALL_PREFIX=/home/travis/opt/gromacs/4.6.7 -DGMX_DOUBLE=OFF -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON &> config.log
  - make -j 2 &> make.log
  - make install &> install.log
  - tail -500 install.log
  - cd ../..
  - . /home/travis/opt/gromacs/4.6.7/bin/GMXRC.bash
  - which mdrun
  - which mdrun_d
  
    # Tinker binaries
  - wget https://dasher.wustl.edu/tinker/downloads/bin-linux64-8.2.1.tar.gz -O tinker.tar.gz
  - tar xvzf tinker.tar.gz &> untar.log
  - mkdir -p $HOME/opt/tinker/8.2.1
  - mv bin-linux64 $HOME/opt/tinker/8.2.1/bin
  - export PATH="$HOME/opt/tinker/8.2.1/bin:$PATH"

    # Amber
  - conda install -c ambermd ambertools

    # Install anything not in conda
  # - pip install pint
  - pip install codecov
  # - pip install pytest-cov
  # - conda list


    # Extract data archives
  - cd studies/001_water_tutorial
  - tar xvjf targets.tar.bz2
  - cd -

    # Install ForceBalance
  - python setup.py install


before_script:
  - python -V
  - python -c 'import numpy; print(numpy.version.version)'
  # - pip install -e .

script:
  - cd studies/001_water_tutorial
  - tar xvjf targets.tar.bz2
  - ForceBalance very_simple.in
  - cd ..
  - python test
  # - py.test -v --cov=eex/ --durations=5

notifications:
  email: false

after_success:
  # - codecov