Merge branch 'master' into normalizing_flows

[report]

omit =

    */python?.?/*

    */site-packages/nose/*

### Template for pull request contributing a new dataset to MoleculeNet

Category: {Quantum Mechanics, Materials Science, Physical Chemistry, Biophysics, Physiology}  

Dataset: {short name identifying dataset}  

Data Type: {SMILES, 3D coordinates}  

Task Type: {Regression, Classification}  

\# Tasks: {integer}  

\# Compounds: {integer}  

Rec - Split†: {Random, Stratified, Scaffold, Time}  

Rec - Metric†: {MAE, RMSE, R^2, PRC-AUC, ROC-AUC}

Reference: {MLA style reference.}

† For details on recommended split types and metrics, refer to the [MolNet paper](https://arxiv.org/abs/1703.00564).

 No newline at end of file

[style]

based_on_style = google

indent_width = 2

      language: c

      python: '3.7'

      os: windows

cache: pip

install:

- if [[ "$TRAVIS_OS_NAME" != "windows" ]]; then wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh

  -O miniconda.sh; export python_version=$TRAVIS_PYTHON_VERSION; bash miniconda.sh

  -b -p $HOME/miniconda; source "$HOME/miniconda/etc/profile.d/conda.sh"; fi

- if [[ "$TRAVIS_OS_NAME" == "windows" ]]; then choco install miniconda3 --params="'/JustMe

  /AddToPath:1'"; export PATH="/c/tools/miniconda3/:/c/tools/miniconda3/Scripts:/c/tools/miniconda3/Library/bin:$PATH";

  source /c/tools/miniconda3/etc/profile.d/conda.sh; fi

  - if [[ "$TRAVIS_OS_NAME" != "windows" ]]; then

      wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;

      export python_version=$TRAVIS_PYTHON_VERSION;

      bash miniconda.sh -b -p $HOME/miniconda;

      source "$HOME/miniconda/etc/profile.d/conda.sh";

    fi

  - if [[ "$TRAVIS_OS_NAME" == "windows" ]]; then 

      choco install miniconda3 --params="'/JustMe /AddToPath:1'";

      export PATH="/c/tools/miniconda3/:/c/tools/miniconda3/Scripts:/c/tools/miniconda3/Library/bin:$PATH";

      source /c/tools/miniconda3/etc/profile.d/conda.sh;

    fi

  - hash -r

  - conda config --set always_yes yes --set changeps1 no

  - conda update -q conda

- conda config --add channels http://conda.binstar.org/omnia

- bash scripts/install_deepchem_conda.sh deepchem

  - bash scripts/install_deepchem_conda.sh cpu

  - conda activate deepchem

- pip install yapf==0.22.0

- pip install coveralls

  - python setup.py install

script:

  - bash devtools/run_yapf.sh

  - bash devtools/run_flake8.sh

  - mypy -p deepchem

  - pytest -m "not slow" --cov=deepchem deepchem

- if [ $TRAVIS_PYTHON_VERSION == '3.7' ]; then find ./deepchem | grep .py$ |xargs

  python -m doctest -v; fi

- bash devtools/travis-ci/test_format_code.sh

  - if [ $TRAVIS_PYTHON_VERSION == '3.7' ]; then

      cd docs && pip install -r requirements.txt;

      make clean html && cd ..;

    fi

  - if [ $TRAVIS_PYTHON_VERSION == '3.7' ]; then

      find ./deepchem -name "*.py" ! -name '*load_dataset_template.py' | xargs python -m doctest -v;

    fi

after_success:

  - echo $TRAVIS_SECURE_ENV_VARS

  - coveralls

  password:

    secure: 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

  edge: true

  on:

    condition: $TRAVIS_OS_NAME = linux && $TRAVIS_PYTHON_VERSION = 3.7