mirror of
https://github.com/rdkit/rdkit.git
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4f2ec84e7b
* update .gitignore * foundation for 3D descriptors move PBF into core * cleanup work * a bit more cleanup * move the principal moments calc to MolTransforms * cleanup * cleanups * add caching of the principal moments and values * do not include the 3D descriptors in MolDescriptors.h * the properties are computed * add PMI descriptors and tests * add tests for NPR descriptors * return 0 when the largest PMI is zero * PMI edge case tests * NPR edge case tests * PBF edge case tests * PBF edge case tests * more edge cases * add a few more 3d descriptors * add defns to docs * tests for the new descriptors * add versions to new descriptors * add 3d descriptors to python wrapper * add eigen support to the travis build * try to get non-windows builds working * remove computeCovarianceMatrix() from java wrapper * make pmi property names "private"
71 lines
2.2 KiB
YAML
71 lines
2.2 KiB
YAML
# adapted from http://conda.pydata.org/docs/travis.html
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language: python
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python:
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# We don't actually use the Travis Python, but this keeps it organized.
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- "2.7"
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- "3.4"
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# switch to new infrastructure
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sudo: false
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before_install:
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# download and install miniconda
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- wget http://repo.continuum.io/miniconda/Miniconda-3.5.5-Linux-x86_64.sh -O miniconda.sh;
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- bash miniconda.sh -b -p $HOME/conda
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- export PATH="$HOME/conda/bin:$PATH"
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- hash -r
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- conda config --set always_yes yes --set changeps1 no
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- conda update -q conda
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# Useful for debugging any issues with conda
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- conda info -a
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# create and activate the build/test environment
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- conda create -q -n tenv python=$TRAVIS_PYTHON_VERSION pip cmake
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- source activate tenv
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# additional .debs we need:
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addons:
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apt:
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packages:
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- build-essential
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- openjdk-7-jdk
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- swig
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- libjpeg-dev
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install:
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- conda install -q numpy pillow pandas # matplotlib
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# install the conda boost packages from the RDKit binstar channel.
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- conda install -q -c rdkit boost=1.55.0
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# install eigen from conda-forge
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- conda install -q -c conda-forge eigen
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before_script:
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# RDKit
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- export RDBASE=`pwd`
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- echo $RDBASE
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- export PYTHONPATH=${RDBASE}
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- export LD_LIBRARY_PATH=${RDBASE}/lib
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- export PYTHON=`which python`
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- echo $PYTHON
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- export PY_PREFIX=`$PYTHON -c "import sys; print(sys.prefix)"`
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- echo $PY_PREFIX
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- export PY_SP_DIR=$PY_PREFIX/lib/python$TRAVIS_PYTHON_VERSION/site-packages
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- echo $PY_SP_DIR
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script:
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- cd $RDBASE
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- mkdir build
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- cd build
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- cmake -D Python_ADDITIONAL_VERSIONS=$TRAVIS_PYTHON_VERSION -D PYTHON_EXECUTABLE=$PYTHON -D PYTHON_LIBRARY=`find $PY_PREFIX -name "libpython$TRAVIS_PYTHON_VERSION*.so"` -D PYTHON_NUMPY_INCLUDE_PATH=$PY_SP_DIR/numpy/core/include -D BOOST_ROOT=$PY_PREFIX -D Boost_NO_SYSTEM_PATHS=ON -D RDK_BUILD_SWIG_WRAPPERS=ON -D RDK_BUILD_AVALON_SUPPORT=ON -D RDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_THREADSAFE_SSS=on -DRDK_TEST_MULTITHREADED=on ..
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- cat CMakeCache.txt # useful for debugging/troubleshooting
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- make -j2
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- make install
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- ls "$PREFIX/lib"
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- ls "$PY_PREFIX/lib"
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- LD_LIBRARY_PATH="$PY_PREFIX/lib:$PREFIX/lib;$SRC_DIR/lib;$LD_LIBRARY_PATH" ctest -j2 --output-on-failure
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