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.travis.yml
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.travis.yml
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sudo: false
language: python
cache: pip
env:
matrix:
# Minimal required package versions
- ODDT_TOOLKIT=ob CONDA_PY=2.7 MINIMAL_REQ=1
- ODDT_TOOLKIT=rdk CONDA_PY=2.7 MINIMAL_REQ=1
- ODDT_TOOLKIT=ob CONDA_PY=3.4 MINIMAL_REQ=1
- ODDT_TOOLKIT=rdk CONDA_PY=3.4 MINIMAL_REQ=1
# Recent versions
- ODDT_TOOLKIT=ob CONDA_PY=2.7
- ODDT_TOOLKIT=ob CONDA_PY=3.4
- ODDT_TOOLKIT=ob CONDA_PY=3.5
- ODDT_TOOLKIT=ob CONDA_PY=3.6
- ODDT_TOOLKIT=rdk CONDA_PY=2.7
- ODDT_TOOLKIT=rdk CONDA_PY=3.4
- ODDT_TOOLKIT=rdk CONDA_PY=3.5
- ODDT_TOOLKIT=rdk CONDA_PY=3.6
global:
secure: "XOHub9EE1aj4xDWvws5Ej1oGvb5Dw2vVnDRKpU9ZP5Ko9yJ6AYvy3zDeHBb83htp2JSxdciIB5voBb3LF+o0YliBpHdgrub8CgV8VH3Lpl+f0X14yBsnP/swwY0Lde/Xyq2lq6FcP3siNx8OpaSFFTDIZnAqt/kKzUzBknd9wgA="
deploy:
# pypi
- provider: pypi
user: mwojcikowski
password:
secure: Y1+kPOAjQhFZW9N25q8StT5TFvJiUhecTbmpHIlGzlPi/L/RUE8txXXI5e7o4lD0bz5pqDtoKwF8Nas2VQJGS/dE0lkjmsDR/cQdjoSd88BflhxaqlvL6L2fVmIZ2RWXXmrlE6s/Obw1JpMjtzhCGk0ywe306Z1NVkj1VEURIlc=
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 [[ "$MINIMAL_REQ" == "1" ]]; then
conda install -q numpy=1.8 scipy=0.14 joblib=0.8 scikit-image=0.10 xlsxwriter;
pip install scikit-learn==0.18 pandas==0.17.1;
if [[ "$ODDT_TOOLKIT" == "ob" ]]; then
conda install -q -c oddt/label/travis openbabel=2.3.2;
elif [[ "$ODDT_TOOLKIT" == "rdk" ]]; then
conda install -q -c oddt/label/travis rdkit=2016.03 numpy=1.8;
fi
else
conda install -q numpy scipy scikit-learn joblib pandas scikit-image xlsxwriter;
if [[ "$ODDT_TOOLKIT" == "ob" ]]; then
conda install -q -c openbabel openbabel;
elif [[ "$ODDT_TOOLKIT" == "rdk" ]]; then
conda install -q -c rdkit rdkit;
fi
fi
conda install -q -c bioconda autodock-vina
conda install -q -c conda-forge pytest pytest-xdist pytest-cov
pip install coveralls
- python setup.py install
script:
- pytest --cov=oddt -n 2 -d -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