.travis.yml

# adapted from https://github.com/rdkit/rdkit-tutorials/blob/master/.travis.yml

language: python
python:
  - "3.8"

sudo: required

# xTB needs gcc-8 and gfortran-8 to be compiled
matrix:
  include:
    - os: linux
      addons:
        apt:
          sources:
            - ubuntu-toolchain-r-test
          packages:
            - gcc-8
            - gfortran-8
            - liblapack-dev
            - libblas-dev
      env: CC='gcc-8' FC='gfortran-8'

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:$PATH"
  - hash -r
  - conda config --set always_yes yes --set changeps1 no
  - conda update -q conda
  # Useful for debugging any issues with conda
  - conda info -a
  # create and activate the build/test environment
  - conda create -q -n tenv python=$TRAVIS_PYTHON_VERSION pip cmake
  - source activate tenv
  - sudo apt-get update

install:
  - conda install -c conda-forge openbabel # for some reason, openbabel v3.0.0 is not compatible with RDKit
  - conda install -c conda-forge rdkit # different versions of RDKit lead to different amount of conformers and E, which messes up the test results
  - pip install PyYAML
  - pip install pandas
  - pip install pytest
  - python setup.py install
  - pip install progress
  - pip install pytest-cov
  - pip install codecov
  - pip install ase
  - pip install torch==1.5.0+cpu torchvision==0.6.0+cpu -f https://download.pytorch.org/whl/torch_stable.html
  - pip install torchani==2.2
  - pip install goodvibes
  - pip install cclib
  - pip install matplotlib
  - pip install seaborn
  # for xTB
  # - pip install Cython
  - pip install importlib
  - pip install numpy
  - pip install cffi
  - pip install qcelemental
  - pip install meson
  - pip install ninja
  - sudo apt-get install libblas-dev liblapack-dev
  - sudo apt-get install libopenblas-base libopenblas-dev

before_script:
  # For xTB
  - wget https://github.com/grimme-lab/xtb/archive/v6.3.0.zip
  - unzip v6.3.0.zip
  - cd xtb-6.3.0
  - meson setup build_gcc --buildtype release -Dla_backend=openblas --warnlevel 0
  - XTBHOME=$PWD
  - XTBPATH=${XTBHOME}/share/xtb:${XTBHOME}:${HOME}
  - MANPATH=${MANPATH}:${XTBHOME}/share/man
  - PATH=${PATH}:${XTBHOME}/bin
  - LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:${XTBHOME}/lib
  - PYTHONPATH=${PYTHONPATH}:${XTBHOME}/python
  - export PATH XTBPATH MANPATH LD_LIBRARY_PATH PYTHONPATH
  - git clone --branch=master https://github.com/jvalegre/xtb-python
  # - git clone --branch=master https://github.com/grimme-lab/xtb-python
  - cd xtb-python
  # change the previous git clone part into this wget + unzip zip when there is a release (that way the version used will always be the same)
  # - wget https://github.com/grimme-lab/xtb-python/archive/v20.1.zip
  # - unzip v20.1.zip
  # - cd xtb-python-20.1
  # compile xtb-python
  - git submodule update --init
  - meson setup build --prefix=$PWD --libdir=xtb -Dla_backend=netlib
  - ninja -C build install
  - pip install -e .
  - cd ..
  - cd ..

script:
  - cd tests
  - pytest -v --cov=aqme
  - codecov