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.travis.yml
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.travis.yml
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# adapted from http://conda.pydata.org/docs/travis.html
language: python
python:
# We don't actually use the Travis Python, but this keeps it organized.
- "3.5"
# switch to new infrastructure
sudo: false
before_install:
# download and install miniconda
- wget http://repo.continuum.io/miniconda/Miniconda3-4.1.11-Linux-x86_64.sh -O miniconda.sh;
- bash miniconda.sh -b -p $HOME/conda
- export PATH="$HOME/conda/bin:$PATH"
- hash -r
- conda config --set always_yes yes --set changeps1 no
- conda update -q conda
# install essentials for deployment
- conda install -q conda-build
- conda install -q anaconda-client
# Useful for debugging any issues with conda
- conda info -a
# create and activate the build/test environment
- conda create -q -n tenv python=$TRAVIS_PYTHON_VERSION pip cmake
- source activate tenv
# Upgrade pip
- python -m pip install --upgrade pip
- python -m pip install --upgrade setuptools
install:
# Necessary dependencies
- conda install -q tqdm numpy pytest pytest-cov codecov pyqt
- conda install -c conda-forge umap-learn
- conda install -c ambermd pytraj
- conda install -c omnia mdtraj
- python -m pip install prody biopython seaborn sklearn scipy==1.1.0 mordred nltk xgboost requests chembl_webresource_client matplotlib pubchempy tpot shap
- if [[ $TRAVIS_PYTHON_VERSION == 2.7 ]]; then pip install --force-reinstall gevent==1.2.2 greenlet==0.4.12; fi;
# Install the most recent rdkit package from the RDKit anaconda channel.
- conda install -q -c rdkit rdkit
before_script:
# RDKit
- export RDBASE=$CONDA_PREFIX/Library/share/RDKit
- echo $RDBASE
script:
# Run tests
- python -m pytest --disable-warnings --cov=./ tests/
before_deploy:
- conda build conda_recipe -c local
#deploy:
# # Deploy to Anaconda.org
# provider: script
# script: anaconda -t $CONDA_UPLOAD_TOKEN upload --skip -u NostrumBioDiscovery $HOME/conda/conda-bld/**/modtox*.tar.bz2
# skip_cleanup: true
# on:
#tags: true
# Push the results back to codecov
after_success:
- codecov --token 7487d64f-259a-4740-81ec-851c9dcda03e