azure-pipelines.yml

trigger:
- master

pr:
  autoCancel: true
  branches:
    include:
      - master

schedules:
- cron: "0 0 * * *"
  displayName: Daily midnight build for master
  branches:
    include:
      - master
  always: true

jobs:
- job: BleedingMoSDeF
  strategy:
    matrix:
      Python310Ubuntu:
        imageName: 'ubuntu-22.04'
        python.version: 3.10
      Python311Ubuntu:
        imageName: 'ubuntu-22.04'
        python.version: 3.11
      Python10macOS:
        imageName: 'macOS-14'
        python.version: 3.10
      Python311macOS:
        imageName: 'macOS-14'
        python.version: 3.11

  pool:
    vmImage: $(imageName)

  steps:
    - bash: echo "##vso[task.prependpath]$CONDA/bin"
      displayName: Add Conda to path

    - bash : echo "##vso[task.prependpath]$(Build.SourcesDirectory)/Cassandra-1.3.1/bin"
      displayName: Add Cassandra to path

    - bash: |
        conda config --set always_yes yes --set changeps1 no
        conda config --add channels conda-forge
        conda update -c defaults conda
        conda update --all
        conda create --yes -n bleeding-test-environment python=$(python.version) --file requirements-dev.txt
      displayName: Create a new bleeding test environment

    - bash: |
        source activate bleeding-test-environment
        wget https://github.com/MaginnGroup/Cassandra/archive/v1.3.1.tar.gz
        tar -xzvf v1.3.1.tar.gz
        cd Cassandra-1.3.1/Src
        make -f Makefile.gfortran
        mkdir ../bin
        cp cassandra_gfortran.exe ../bin/.
        cp ../Scripts/Frag_Library_Setup/library_setup.py ../bin/.
        cd ../../
      displayName: Build Cassandra

    - bash: |
        echo Working directory:
        pwd
        echo ls:
        ls
        echo PATH:
        echo "$PATH"
        echo CASSANDRA:
        which cassandra_gfortran.exe
        echo PYTHON2
        which python2
        echo LIBRARY_SETUP:
        which library_setup.py
      displayName: Check cassandra install

    - bash: |
        source activate bleeding-test-environment
        git clone https://github.com/mosdef-hub/foyer.git
        git clone https://github.com/mosdef-hub/mbuild.git
        cd foyer
        conda install --yes python=$(python.version) --file requirements-dev.txt
        python -m pip install --user .
        python -m pip uninstall mbuild -y
        cd ..
        cd mbuild
        conda install --yes python=$(python.version) --file requirements-dev.txt
        python -m pip install .
        cd ..
        python -m pip install .
      displayName: clone,install foyer,mbuild; install mosdef_cassandra

    - bash: |
        source activate bleeding-test-environment
        python -m pip install pytest-cov
        python -m pip install pytest-azurepipelines
        python -m pytest mosdef_cassandra/tests -v --cov=mosdef_cassandra --cov-report=html --pyargs
      displayName: Run Tests

    - bash: |
        source activate bleeding-test-environment
        coverage xml
        bash <(curl -s https://codecov.io/bash) -t 022e3719-0209-42d8-ae36-488daf8e4e61
      condition: and( eq( variables['Agent.OS'], 'Linux' ), eq( variables['python.version'], '3.7' ) )
      displayName: Upload coverage

- job: StandardMoSDeF
  strategy:
    matrix:
      Python39Ubuntu:
        imageName: 'ubuntu-20.04'
        python.version: 3.9
      Python38Ubuntu:
        imageName: 'ubuntu-20.04'
        python.version: 3.8
      Python37macOS:
        imageName: 'macOS-10.14'
        python.version: 3.7
      Python39macOS:
        imageName: 'macOS-latest'
        python.version: 3.9

  pool:
    vmImage: $(imageName)

  steps:
    - bash: echo "##vso[task.prependpath]$CONDA/bin"
      displayName: Add Conda to path

    # On Hosted macOS, the agent user doesn't have ownership of Miniconda's installation directory/
    # We need to take ownership if we want to update conda or install packages globally
    - bash: sudo chown -R $USER $CONDA
      displayName: Take ownership of conda installation
      condition: eq( variables['Agent.OS'], 'Darwin' )

    - bash: |
        conda config --set always_yes yes --set changeps1 no
        conda config --add channels conda-forge
        conda update -c defaults conda
        conda update --all
        conda create --yes -n test-environment python=$(python.version) --file requirements-test.txt
      displayName: Create a new test environment

    - bash: |
        source activate test-environment
        echo "PYTHON VERSION:"
        python --version
        echo "CASSANDRA EXEC:"
        which cassandra.exe
        python -m pip install --user .
      displayName: clone,install foyer,mbuild; install mosdef_cassandra

    - bash: |
        source activate test-environment
        python -m pip install --user pytest-azurepipelines
        python -m pytest mosdef_cassandra/tests -v
      displayName: Run Tests