Developing MDDB Workflow

Installation

First clone the workflow repo and create a new environment using the environment.yml file in this repo:

git clone https://github.com/mmb-irb/MDDB-workflow mwf
cd mwf
conda env create --file envs/environment.yml

Activate the new enviornment and then install the workflow module in development mode:

conda activate mwf_env
python -m pip install -e ".[dev,docs]"

Develop on a branch

The development process is inspired in trunk-based development. When working on new features or bug fixes, it’s best practice to develop on a separate branch:

# Create and switch to a new branch
git checkout -b <branch_name>

# Or switch to an existing branch
git switch <branch_name>

If you need to apply specific commits from another branch:

# Apply a specific commit to your current branch
git cherry-pick <commit>

Or move a change to another branch:

# Save your changes to Git's stash
git stash

# Switch to branch
git checkout <branch>

# Apply your stashed changes
git stash apply

Once you’re done with your changes, you can create a pull request (PR) to merge your branch into the main repository. This will trigger the continuous development (CI) tests for some quick check quality checks. It is advised to resolve the PR with a code review from a peer as a way to check for possible problems, sharing knowledge about the workflow and getting ideas for improvements.

Testing

# To run a test by its name and optionally a parameter:
pytest test/test_run.py -k test_analysis_execution[pockets]
pytest test/test_run.py -k "TestRunAll and A01IP and dist"
# To run on a subset of tests use the markers with -m {CI,release}:
pytest -m CI
# To run all tests and generate a coverage report:
pytest --cov-report term --cov=mddb_workflow -m CI
# Generate the html report and save the console output to report.log while removing color codes
pytest --cov-report xml:coverage/coverage.xml --cov-report html:coverage/ --cov=mddb_workflow -m release --color=yes | tee >(sed 's/\x1b\[[0-9;]*m//g' > report.log)
# Add to an existing coverage report
pytest --cov-report html:coverage/ --cov=mddb_workflow --cov-append test/test_console.py

coverage xml -o coverage/coverage.xml
genbadge coverage --name "Coverage" --input-file coverage/coverage.xml  --output-file coverage/coveragebadge.svg

Making a release

When ready to make a new release, follow these steps:

  1. Update the version number in pyproject.toml.

  2. Merge the master branch into the release branch. Add [skip tests] to the commit message to skip the CI tests:

git checkout release
git merge master # -m "Merge master into release [skip tests]"

  1. Wait for the comprehensive test suite to complete. These tests verify workflow integrity and may take a considerable amount of time. If any tests fail, you can fix them in the release branch.

  2. Once all tests pass successfully, a new tag is generated automatically based on the pyproject.toml version number. This is done by the GitHub Actions workflow defined in release.yml.

  3. After the release is published, merge the release branch back to master if you made any changes to fix the tests:

git checkout master
git merge release
git push origin master

Build wheel

python -m build --wheel

Build docs

Docs are generated automatically for the master branch using Sphinx. If you have installed the workflow with python -m pip install -e ".[dev,docs]", you can use the following command to build the documentation locally:

make -C docs/ html

Then, you can open docs/_build/html/index.html to see the results. This way you can preview the documentation before pushing changes to the repository and without having to wait for the Read the Docs build.

Build conda

Test the build with bioconda-utils:

conda mambabuild /home/rchaves/repo/biobb/bioconda-recipes/recipes/mddb_workflow -c bioconda

Linting:

cd ~/repo/biobb/bioconda-recipes
bioconda-utils lint --packages mddb_workflow