.travis.yml

language: c
sudo: false

install:
  - wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh;
  - bash miniconda.sh -b -p $HOME/miniconda
  - export PATH="$HOME/miniconda/bin:$PATH"
  - hash -r
  - conda config --set always_yes yes --set changeps1 no
  - conda update -q conda
  - conda info -a
  - conda create -n test python=$python numpy scipy scikit-learn openmm mdtraj openmmtools -c omnia -c conda-forge
  - source activate test
  - conda list
  - pip install pydiffmap
  - pip install rmsd
  - pip install MDAnalysis

before_script:
  - python -V

script:
  - python main_stein.py --dataFolder 'Data_Tests/Alanine' --nrSteinSteps 2 --steinStepSize 0.001 --modnr 10
  - python main_run.py --folderName 'test_travis' --algorithm 0
  - python main_run.py --folderName 'test_travis' --algorithm 1
  - python main_run.py --folderName 'test_travis' --algorithm 2
  - python main_run.py --folderName 'test_travis' --algorithm 3 --diffusionMap Diffmap --diffMapMetric 'euclidean'
  - python main_run.py --folderName 'test_travis' --algorithm 3 --diffusionMap TMDiffmap --diffMapMetric 'euclidean'
  - python main_run.py --folderName 'test_travis' --algorithm 3 --diffusionMap TMDiffmap --diffMapMetric 'rmsd'
  - python main_run.py --folderName 'test_travis' --algorithm 4 --diffusionMap TMDiffmap --diffMapMetric 'euclidean'
  - python main_run.py --folderName 'test_travis' --algorithm 5 --diffusionMap Diffmap --diffMapMetric 'euclidean'
  - python main_run.py --folderName 'test_travis' --algorithm 6 --diffusionMap Diffmap --diffMapMetric 'euclidean'
  - python main_run.py --folderName 'test_travis' --algorithm 8 --diffusionMap Diffmap --diffMapMetric 'euclidean'


env:
  matrix:
    - python=2.7  CONDA_PY=27
    - python=3.5  CONDA_PY=35
    - python=3.6  CONDA_PY=36
#  global:
#    - OPENMM_CPU_THREADS="1" # only use one CPU thread for determinism

notifications:
  email: false