sokrypton / sokrypton/ColabFold

Colabfold 1.4 failing again

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Description

Expected Behavior

load dependencies, proceed to "run prediction"

Current Behavior

fails during "load dependencies"

Steps to Reproduce (for bugs)

Please make sure to reproduce the issue after a "Factory Reset" in Colab.
If running locally ypdate you local installation colabfold_batch to the newest version.
Please provide your input if you can share it.

copied version 1.4 to my own Drive, and ran sequence from there.
Screenshot 2023-03-20 at 3 29 24 pm

ColabFold Output (for bugs)

Please make sure to also post the complete ColabFold output. You can use gist.github.com for large output.

Lines between >>> and <<< is output observed

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ERROR: Package 'colabfold' requires a different Python: 3.9.16 not in '<3.9,>=3.7.1'
---------------------------------------------------------------------------
CalledProcessError                        Traceback (most recent call last)
[<ipython-input-4-d5791e1fcfce>](https://localhost:8080/#) in <module>
----> 1 get_ipython().run_cell_magic('bash', '-s $use_amber $use_templates $python_version', '\nset -e\n\nUSE_AMBER=$1\nUSE_TEMPLATES=$2\nPYTHON_VERSION=$3\n\nif [ ! -f COLABFOLD_READY ]; then\n  # install dependencies\n  # We have to use "--no-warn-conflicts" because colab already has a lot preinstalled with requirements different to ours\n  pip install -q --no-warn-conflicts "colabfold[alphafold-minus-jax] @ git+https://github.com/sokrypton/ColabFold@v1.4.0" "tensorflow-cpu==2.7.4"\n  pip uninstall -yq jax jaxlib\n  pip install -q "jax[cuda]==0.3.25" -f [https://storage.googleapis.com/jax-releases/jax_cuda_releases.html\n](https://storage.googleapis.com/jax-releases/jax_cuda_releases.html/n)  touch COLABFOLD_READY\nfi\n\n# setup conda\nif [ ${USE_AMBER} == "True" ] || [ ${USE_TEMPLATES} == "True" ]; then\n  if [ ! -f CONDA_READY ]; then\n    wget -qnc [https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh\n](https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh/n)    bash Miniconda3-latest-Linux-x86_64.sh -bfp /usr/local 2>&1 1>/dev/null\n    rm Miniconda3-latest-Linux-x86_64.sh\n    touch CONDA_READY\n  fi\nfi\n# setup template search\nif [ ${USE_TEMPLATES} == "True" ] && [ ! -f HH_READY ]; then\n  conda install -y -q -c conda-forge -c bioconda kalign2=2.04 hhsuite=3.3.0 python="${PYTHON_VERSION}" 2>&1 1>/dev/null\n  touch HH_READY\nfi\n# setup openmm for amber refinement\nif [ ${USE_AMBER} == "True" ] && [ ! -f AMBER_READY ]; then\n  conda install -y -q -c co...

4 frames
<decorator-gen-103> in shebang(self, line, cell)

[/usr/local/lib/python3.9/dist-packages/IPython/core/magics/script.py](https://localhost:8080/#) in shebang(self, line, cell)
    243             sys.stderr.flush()
    244         if args.raise_error and p.returncode!=0:
--> 245             raise CalledProcessError(p.returncode, cell, output=out, stderr=err)
    246 
    247     def _run_script(self, p, cell, to_close):

CalledProcessError: Command 'b'\nset -e\n\nUSE_AMBER=$1\nUSE_TEMPLATES=$2\nPYTHON_VERSION=$3\n\nif [ ! -f COLABFOLD_READY ]; then\n  # install dependencies\n  # We have to use "--no-warn-conflicts" because colab already has a lot preinstalled with requirements different to ours\n  pip install -q --no-warn-conflicts "colabfold[alphafold-minus-jax] @ git+https://github.com/sokrypton/ColabFold@v1.4.0" "tensorflow-cpu==2.7.4"\n  pip uninstall -yq jax jaxlib\n  pip install -q "jax[cuda]==0.3.25" -f [https://storage.googleapis.com/jax-releases/jax_cuda_releases.html\n](https://storage.googleapis.com/jax-releases/jax_cuda_releases.html/n)  touch COLABFOLD_READY\nfi\n\n# setup conda\nif [ ${USE_AMBER} == "True" ] || [ ${USE_TEMPLATES} == "True" ]; then\n  if [ ! -f CONDA_READY ]; then\n    wget -qnc [https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh\n](https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh/n)    bash Miniconda3-latest-Linux-x86_64.sh -bfp /usr/local 2>&1 1>/dev/null\n    rm Miniconda3-latest-Linux-x86_64.sh\n    touch CONDA_READY\n  fi\nfi\n# setup template search\nif [ ${USE_TEMPLATES} == "True" ] && [ ! -f HH_READY ]; then\n  conda install -y -q -c conda-forge -c bioconda kalign2=2.04 hhsuite=3.3.0 python="${PYTHON_VERSION}" 2>&1 1>/dev/null\n  touch HH_READY\nfi\n# setup openmm for amber refinement\nif [ ${USE_AMBER} == "True" ] && [ ! -f AMBER_READY ]; then\n  conda install -y -q -c conda-forge openmm=7.5.1 python="${PYTHON_VERSION}" pdbfixer 2>&1 1>/dev/null\n  touch AMBER_READY\nfi\n'' returned non-zero exit status 1.

<<<

Context

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Your Environment

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Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start with the ColabFold 1.4 notebook's dependency-install cell and the reported Python version error: colabfold requires Python below 3.9, while the environment is Python 3.9.16. Reproduce after a Colab Factory Reset, then verify that dependency loading completes and the notebook reaches "run prediction".

Written by the indexing model from the issue text.

Assessment

Tech stack
jupyter-notebook, python
Domain
bioinformatics, build-system
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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