tests.yml

name: Tests
on:
  push:
    branches:
      - main
  pull_request:
  workflow_dispatch:
jobs:
  ruff:
    runs-on: ubuntu-22.04
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v4
        with:
          python-version: "3.11"
          cache: "pip"
      - run: "pip install -e '.[dev]'"
      - run: ruff check .
  mypy:
    runs-on: ubuntu-22.04
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v4
        with:
          python-version: "3.11"
          cache: "pip"
      - run: "pip install -e '.[dev]'"
      - run: mypy src
  ruff-format:
    runs-on: ubuntu-22.04
    steps:
      - uses: actions/checkout@v3
      - uses: actions/setup-python@v4
        with:
          python-version: "3.11"
          cache: "pip"
      - run: "pip install -e '.[dev]'"
      - run: ruff format --check .
  pytest:
    runs-on: ubuntu-22.04

    defaults:
      run:
        shell: bash -l {0}

    steps:
      - uses: actions/checkout@v4
      - uses: conda-incubator/setup-miniconda@v3

        with:
          miniforge-version: latest
          python-version: 3.11
          activate-environment: pytest

      - name: Build environment
        run: |
          conda activate pytest
          conda install -c conda-forge openmm openmmtools
          python -m pip install --upgrade pip
          python -m pip install --upgrade setuptools
          python -m pip install -e '.[dev]'

      - name: pytest
        run: pytest

  build-test:
    runs-on: ubuntu-22.04

    defaults:
      run:
        shell: bash -l {0}

    steps:
      - uses: actions/checkout@v4
      - uses: conda-incubator/setup-miniconda@v3

        with:
          miniforge-version: latest
          python-version: 3.11
          activate-environment: buildtest

      - name: Build environment
        run: |
          conda activate buildtest
          conda install -c conda-forge openmm openmmtools
          python -m pip install --upgrade pip
          python -m pip install --upgrade setuptools
          python -m pip install -e '.[dev]'

      - name: Clone repo
        run: git clone https://github.com/andrewtarzia/cg_model_test --depth 1

      - name: Run script
        run: python cg_model_test/cg_model_test.py cg_model_test

      - name: Run parameteriser script
        run: python cg_model_test/openmm_parametizer.py cg_model_test

      - uses: actions/upload-artifact@v3
        with:
          name: parity-plot
          path: parity.png

      - uses: actions/upload-artifact@v3
        with:
          name: l1-plot
          path: l1.png

      - uses: actions/upload-artifact@v3
        with:
          name: l3-plot
          path: l3.png

      - uses: actions/upload-artifact@v3
        with:
          name: l4-plot
          path: l4.png

      - uses: actions/upload-artifact@v3
        with:
          name: l5-plot
          path: l5.png

      - uses: actions/upload-artifact@v3
        with:
          name: uff-plot
          path: uff_angle_test.png

      - uses: actions/upload-artifact@v3
        with:
          name: uff2-plot
          path: uff_angle_test2.png

      - uses: actions/upload-artifact@v3
        with:
          name: rt-plot
          path: random_test.png