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Contributing.md

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Contributing to colabfold and our alphafold fork

Install poetry (once per machine). Please consult the poetry docs, they are well written:

curl -sSL https://install.python-poetry.org | python3 -
poetry config virtualenvs.in-project true

Clone and install the dependencies:

git clone https://github.com/sokrypton/ColabFold
cd ColabFold
poetry install -E alphafold

Activate the environment (everytime you want to run some python or install something):

source .venv/bin/activate

Install jax; You need to repeat after every poetry install/poetry lock/poetry update unfortunately:

pip install -q "jax[cuda]>=0.3.8,<0.4" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html

If you also want to modify our alphafold fork

git clone https://github.com/steineggerlab/alphafold
pip install -e alphafold

Edit a dependency

Edit the corresponding pyproject.toml, then run poetry lock --no-update in the directory of the pyproject.toml.

Edit colabfold

You can run the tests with

pytest tests

Edit alphafold

  • switch to the alphafold folder
  • Make edits to alphafold
  • With the pip install -e install, you can directly test them in colabfold
  • Set the last digit of version= in setup.py one higher, e.g. to 2.1.1234
  • git commit and push as usual
  • git tag v2.1.1234 -m v2.1.1234, make sure it's the correct number (if you don't have permission, ask one of the team to push the tag)
  • git push --tags
  • In colabfold: update the number of alphafold-colabfold = { version = " in pyproject.toml, commit and push

Colab dev setup

While it's generally easier to edit locally, you can also test and develop directly in google colab.

We clone to _directory to avoid python from importing from the directory.

%%bash

pip install -U pip
git clone https://github.com/sokrypton/Colabfold _colabfold
pip install _colabfold
# Unholy Hack: Use the files from our cloned git repository instead of installed copy
site_packages=$(python -c 'import site; print(site.getsitepackages()[0])')
rm -r ${site_packages}/colabfold
ln -s $(pwd)/_colabfold/colabfold ${site_packages}/colabfold

If you also need to patch alphafold:

%%bash

pip uninstall -y alphafold
git clone https://github.com/sokrypton/alphafold _alphafold
pip install -e ./_alphafold

After that, restart the runtime.

When you changed a file in the colabfold package, you need to reload the modules you were using with importlib.reload(), e.g.

import colabfold.batch
import importlib

importlib.reload(colabfold.batch)