CI.yml

name: CI
on:
  pull_request:
    branches:
      - master
  push:
    branches:
      - master
    tags: '*'
  schedule:
    - cron: '00 04 * * 1' # 4am every Monday
  workflow_dispatch:
jobs:
  test_repo:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [3.6, 3.9]
    steps:
    - uses: actions/checkout@v2
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install PyTorch
      run: pip install torch==1.7.1+cpu -f https://download.pytorch.org/whl/torch_stable.html
    - name: Install other dependencies
      run: pip install numpy biopython PeptideBuilder colorama
    - name: Test install
      run: pip install .
    - name: Test help
      run: python bin/cgdms -h
    - name: Test import
      run: python bin/cgdms
    - name: Test makeinput
      run: python bin/cgdms makeinput -i cgdms/protein_data/example/1CRN.pdb -s cgdms/protein_data/example/1CRN.ss2
    - name: Test simulate
      run: python bin/cgdms simulate -i cgdms/protein_data/example/1CRN.txt -o traj.pdb -s predss -n 500 -r 100 -d cpu
    - name: Test energy
      run: python bin/cgdms energy -i cgdms/protein_data/example/1CRN.txt
    - name: Test thread
      run: python bin/cgdms thread -i cgdms/protein_data/example/1CRN.txt -s cgdms/protein_data/example/seqs.txt -m 50
    - name: Test design
      run: python bin/cgdms design -i cgdms/protein_data/example/1CRN.txt -n 5 -m 50
  test_pypi:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: [3.6, 3.9]
    steps:
    - uses: actions/checkout@v2
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v2
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install PyTorch
      run: pip install torch==1.7.1+cpu -f https://download.pytorch.org/whl/torch_stable.html
    - name: Install other dependencies
      run: pip install numpy biopython PeptideBuilder colorama
    - name: Test install
      run: pip install cgdms
    - name: Test help
      run: cgdms -h
    - name: Test import
      run: python -c "import cgdms"
    - name: Test makeinput
      run: cgdms makeinput -i cgdms/protein_data/example/1CRN.pdb -s cgdms/protein_data/example/1CRN.ss2
    - name: Test simulate
      run: cgdms simulate -i cgdms/protein_data/example/1CRN.txt -o traj.pdb -s predss -n 500 -r 100 -d cpu
    - name: Test energy
      run: cgdms energy -i cgdms/protein_data/example/1CRN.txt
    - name: Test thread
      run: cgdms thread -i cgdms/protein_data/example/1CRN.txt -s cgdms/protein_data/example/seqs.txt -m 50
    - name: Test design
      run: cgdms design -i cgdms/protein_data/example/1CRN.txt -n 5 -m 50