.travis.yml.bak

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

language: python


matrix:
  include:
  # Test osx
  # Tinker on mac has some sort of different behavior, which requires using the ByteStream.read1 function to
  # interface with it. However, python 2.7 doesn't support read1, so this will always fail.
#  - os: osx
#    language: generic
#    env: PYTHON_VER=2.7
  - os: osx
    language: generic
    env: PYTHON_VER=3.5
  - os: osx
    language: generic
    env: PYTHON_VER=3.6
  - os: osx
    language: generic
    env: PYTHON_VER=3.7

  # Test linux
  - os: linux
    language: generic
    env: PYTHON_VER=2.7
  - os: linux
    language: generic
    env: PYTHON_VER=3.5
  - os: linux
    language: generic
    env: PYTHON_VER=3.6
  - os: linux
    language: generic
    env: PYTHON_VER=3.7

env:
  global:
  - OE_LICENSE="$HOME/oe_license.txt"


before_install:
  - ls
  - pwd
  - uname -a
  - df -h
  - ulimit -a
  - source devtools/travis-ci/before_install.sh
  - python -V

install:

    # Create test environment for package
  - echo "Calling create_conda_env.py with PYTHON_VER=$PYTHON_VER"
  - python devtools/scripts/create_conda_env.py -n=test -p=$PYTHON_VER devtools/conda-envs/test_env.yaml
    # Activate the test environment
  - conda activate test
  - conda list

    # Unencrypt OE license
  - if [ "$TRAVIS_SECURE_ENV_VARS" == true ]; then openssl aes-256-cbc -K $encrypted_cce4609bc972_key -iv
    $encrypted_cce4609bc972_iv -in devtools/travis-ci/oe_license.txt.enc -out $OE_LICENSE -d; fi
    # 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

  # If were using python 3.6 or higher and we're decrypting an OE key, install OFF toolkit and
  # OETK (there aren't OFFTK packages for python<3.6)
  - if [ ${PYTHON_VER} != "2.7" ] && [ ${PYTHON_VER} != "3.5" ] && [ "$TRAVIS_SECURE_ENV_VARS" == true ] ; then conda install --yes -c omnia -c omnia/label/alpha -c openeye openforcefield openeye-toolkits openff-recharge; python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()"; fi
  - if [ ${PYTHON_VER} != "2.7" ] && [ ${PYTHON_VER} != "3.5" ] && [ ${PYTHON_VER} != "3.6" ] && [ "$TRAVIS_OS_NAME" == "linux" ] && [ "$TRAVIS_SECURE_ENV_VARS" == true ] ; then conda install --yes -c omnia openff-evaluator; fi

  # Install Work Queue
  - wget https://raw.githubusercontent.com/leeping/forcebalance/master/tools/install-cctools.sh
  - bash install-cctools.sh
  - echo "Checking for Work Queue import; if successful, no message will be printed"
  - python -c "import work_queue"
  - export PATH="$HOME/opt/cctools/current/bin:$PATH"
  # Hopefully in the future, the customizations that LPW adds in `lpwgroup/cctools`
  # can be folded back into the main repo. Then the cctools install will be as simple as
  # - conda install -c cclnd cctools
  # More info at https://github.com/cooperative-computing-lab/cctools/issues/1617

#    # Omnia packages
#  - conda install -c omnia pymbar openmm

    # Gromacs
    # GitHub file hosting may be more reliable than Gromacs FTP
  - wget https://github.com/gromacs/gromacs/archive/v4.6.7.tar.gz -O gromacs-4.6.7.tar.gz
  # - 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=$HOME/opt/gromacs/4.6.7 -DGMX_DOUBLE=ON -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON &> config.log
  - tail -500 config.log
  - make -j 2 &> make.log
  - tail -500 make.log
  - make install # &> install.log
  # - tail -500 install.log
  - cd ..
  - mkdir build_s
  - cd build_s
    # Build double precision version
  - echo "Building Gromacs single precision - log suppressed.."
  - cmake .. -DCMAKE_INSTALL_PREFIX=$HOME/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/opt/gromacs/4.6.7/bin/GMXRC.bash
  - which mdrun
  - which mdrun_d
  
    # Tinker binaries
  - if [ "$TRAVIS_OS_NAME" == "linux" ]; then wget https://dasher.wustl.edu/tinker/downloads/bin-linux-8.2.1.tar.gz -O tinker.tar.gz; fi
  - if [ "$TRAVIS_OS_NAME" == "osx" ]; then wget https://dasher.wustl.edu/tinker/downloads/bin-macos-8.2.1.tar.gz -O tinker.tar.gz; fi
  #- wget https://dasher.wustl.edu/tinker/downloads/bin-${OS}-8.2.1.tar.gz -O tinker.tar.gz
  - tar xvzf tinker.tar.gz &> untar.log
    # The macos files are also gzipped inside the tarball.
  - mkdir -p $HOME/opt/tinker/8.2.1
  - if [ "$TRAVIS_OS_NAME" == "osx" ]; then gunzip bin-macos/*gz; mv bin-macos $HOME/opt/tinker/8.2.1/bin; fi ;
  - if [ "$TRAVIS_OS_NAME" == "linux" ]; then mv bin-linux64 $HOME/opt/tinker/8.2.1/bin; fi ;
  - export PATH="$HOME/opt/tinker/8.2.1/bin:$PATH"

#    # Amber (now in test_env.yaml)
#  - 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 develop --no-deps
  -  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 -
  - pytest --cov=forcebalance --cov-config=setup.cfg --durations=0
  # Allow tests to run for up to 30 minutes
  # - travis_wait 30 pytest --cov=forcebalance --cov-config=setup.cfg --durations=0
  # - python test
  # - py.test -v --cov=eex/ --durations=5

notifications:
  email: false

after_success:
  - codecov