azure-pipelines.yml

trigger:
  # start a new build for every push
  batch: False
  branches:
    include:
      - develop
  paths:
    include:
      - '*'

pr:
  branches:
    include:
    - '*'  # must quote since "*" is a YAML reserved character; we want a string


jobs:
- job: Windows
  condition: and(succeeded(), ne(variables['Build.SourceBranch'], 'refs/heads/master'))  # skip for PR merges
  pool:
    vmImage: 'VS2017-Win2016'
  variables:
    MPLBACKEND: agg
  strategy:
    matrix:
        Python37-32bit-full:
          PYTHON_VERSION: '3.7'
          PYTHON_ARCH: 'x86'
        Python36-64bit-full:
          PYTHON_VERSION: '3.6'
          PYTHON_ARCH: 'x64'
        Python37-64bit-full:
          PYTHON_VERSION: '3.7'
          PYTHON_ARCH: 'x64'
        Python38-64bit-full:
          PYTHON_VERSION: '3.8'
          PYTHON_ARCH: 'x64'
        Python39-64bit-full:
          PYTHON_VERSION: '3.9'
          PYTHON_ARCH: 'x64'
  steps:
  - task: UsePythonVersion@0
    inputs:
      versionSpec: $(PYTHON_VERSION)
      addToPath: true
      architecture: $(PYTHON_ARCH)
  - script: python -m pip install --upgrade pip setuptools wheel
    displayName: 'Install tools'
  - script: >-
      python -m pip install --only-binary=h5py
      cython
      hypothesis
      matplotlib
      numpy
      pytest
      pytest-cov
      pytest-xdist
      scikit-learn
      scipy
      h5py
      tqdm
      threadpoolctl
    displayName: 'Install dependencies'
  # TODO: recent rdkit is not on PyPI
  - script: >-
      python -m pip install
      biopython
      chemfiles>=0.9
      duecredit
      gsd==1.9.3
      joblib
      GridDataFormats
      mmtf-python
      networkx
      parmed
      tidynamics>=1.0.0
    displayName: 'Install additional dependencies for 64-bit tests'
    condition: and(succeeded(), eq(variables['PYTHON_ARCH'], 'x64'))
  - powershell: |
      cd package
      python setup.py install
      cd ..\testsuite
      python setup.py install
      cd ..
    displayName: 'Build MDAnalysis'
  - powershell: |
      cd testsuite
      pytest .\MDAnalysisTests --disable-pytest-warnings -n 2 -rsx --cov=MDAnalysis
    displayName: 'Run MDAnalysis Test Suite'
  - script: |
      curl -s https://codecov.io/bash | bash
    condition: succeeded()
    displayName: 'Codecov Coverage Data Upload'