--- a +++ b/.travis.yml @@ -0,0 +1,88 @@ +sudo: false +language: python +cache: pip +env: + matrix: + # Minimal required package versions + - ODDT_TOOLKIT=ob CONDA_PY=3.6 MINIMAL_REQ=1 + - ODDT_TOOLKIT=rdk CONDA_PY=3.6 MINIMAL_REQ=1 + # Recent versions + - ODDT_TOOLKIT=ob CONDA_PY=3.6 + - ODDT_TOOLKIT=ob CONDA_PY=3.7 + - ODDT_TOOLKIT=ob CONDA_PY=3.8 + - ODDT_TOOLKIT=rdk CONDA_PY=3.6 + - ODDT_TOOLKIT=rdk CONDA_PY=3.7 + - ODDT_TOOLKIT=rdk CONDA_PY=3.8 + + global: + secure: "XOHub9EE1aj4xDWvws5Ej1oGvb5Dw2vVnDRKpU9ZP5Ko9yJ6AYvy3zDeHBb83htp2JSxdciIB5voBb3LF+o0YliBpHdgrub8CgV8VH3Lpl+f0X14yBsnP/swwY0Lde/Xyq2lq6FcP3siNx8OpaSFFTDIZnAqt/kKzUzBknd9wgA=" +deploy: + # pypi + - provider: pypi + user: __token__ + password: + secure: "PVENDt0UDwftDGLKwd6iFSxra9x95txpE//gfqThhYV36EZyw1KxKmIKfWjZzjok7jI60s3pIwhFFjToErHj4zaE7F+OdS/qflZGMCisV4jl7lNZhIV2LW/9VZ5V2x1Ow+NG28DqWNPpWyd2C4FIqUk9FeO+sslgLkqaAZZW4rU=" + distributions: sdist + on: + tags: true + repo: oddt/oddt + branch: master + # deploy once to prevent conflicting names on PyPi + python: '3.6' + condition: $ODDT_TOOLKIT = ob + # conda + - provider: script + script: conda/deploy.sh + on: + tags: true + repo: oddt/oddt + branch: master + # deploy once to prevent conflicting names on Anaconda.org + python: '3.6' + condition: $ODDT_TOOLKIT = ob + skip_cleanup: true +install: + # Install Miniconda. + - wget -q https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh; bash miniconda.sh -b -f -p $HOME/miniconda; + - export PATH="$HOME/miniconda/bin:$PATH" + - conda config --set always_yes yes --set changeps1 no + - conda update -q conda + - conda install -q conda-build anaconda-client + - conda info -a + - if [ -d $HOME/miniconda/envs/test-environment ]; then rm -rf $HOME/miniconda/envs/test-environment; fi + - conda create -q -n test-environment python=$CONDA_PY numpydoc six pillow + - source activate test-environment + - | + if [[ "$MINIMAL_REQ" == "1" ]]; then + conda install -q -c conda-forge numpy=1.12 scipy=0.19 joblib=0.10.3 scikit-image=0.12.3 xlsxwriter \ + scikit-learn=0.18 pandas=0.19.2; + if [[ "$ODDT_TOOLKIT" == "ob" ]]; then + conda install -q -c conda-forge openbabel=3.0.0; + elif [[ "$ODDT_TOOLKIT" == "rdk" ]]; then + conda install -q -c conda-forge rdkit=2018.03 boost=1.68; + fi + else + conda install -q -c anaconda numpy scikit-learn joblib pandas scikit-image xlsxwriter; + if [[ "$ODDT_TOOLKIT" == "ob" ]]; then + conda install -q -c conda-forge openbabel; + elif [[ "$ODDT_TOOLKIT" == "rdk" ]]; then + conda install -q -c conda-forge rdkit=2019.09; + fi + fi + conda install -q -c bioconda autodock-vina + conda install -q pytest pytest-cov pytest-xdist + pip install coveralls + - python setup.py install +script: + - pytest --cov=oddt -n 2 -v -s --durations=0 tests/ + - oddt_cli --help + - oddt_cli tests/data/dude/xiap/crystal_ligand.sdf -osmi + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --similarity ifp --query tests/data/dude/xiap/crystal_ligand.sdf --cutoff 0.9 --receptor tests/data/dude/xiap/receptor_rdkit.pdb -ocsv + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --similarity sifp --query tests/data/dude/xiap/crystal_ligand.sdf --cutoff 0.9 --receptor tests/data/dude/xiap/receptor_rdkit.pdb -ocsv + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --similarity usr --query tests/data/dude/xiap/crystal_ligand.sdf --cutoff 0.3 -ocsv + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --similarity usr_cat --query tests/data/dude/xiap/crystal_ligand.sdf --cutoff 0.3 -ocsv + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --similarity electroshape --query tests/data/dude/xiap/crystal_ligand.sdf --cutoff 0.3 -ocsv + - oddt_cli tests/data/dude/xiap/actives_docked.sdf --score pleclinear --receptor tests/data/dude/xiap/receptor_rdkit.pdb -ocsv + +after_success: + - coveralls