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