sokrypton / sokrypton/ColabFold

Could not get MSA/templates for msa: [Errno 2] No such file or directory:

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Description

Current Behavior

While running ColabFold 1.5.5, we encountered a FileNotFoundError related to the MSA/templates file.
Below are the details of the error and the SLURM script used.

#SBATCH --partition=gpu
#SBATCH --constraint=v100
#SBATCH --mem=64G

source /programs/sbgrid.shrc
module load cuda/12.0
module load gcc/10.2.0

colabfold_batch --num-recycle 1
--random-seed 0
--model-type alphafold2_multimer_v3
--num-models 2
--max-msa 8:16
--zip
--templates
--custom-template-path template_path
--save-recycles
--disable-cluster-profile
--overwrite-existing-results
/msa_path/msa.a3m
/output_folder/

ColabFold Output (for bugs)

2024-07-26 15:26:48,678 Running colabfold 1.5.5 (1648d2335943f9a483b6a803ebaea3e76162c788)
2024-07-26 15:26:51,423 Running on GPU
2024-07-26 15:26:55,277 Found 8 citations for tools or databases
2024-07-26 15:26:55,370 Query 1/1: msa (length 296)
2024-07-26 15:26:56,803 Could not get MSA/templates for msa: [Errno 2] No such file or directory: '/template_path/r4dn.cif'
Traceback (most recent call last):
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 1475, in run
= get_msa_and_templates(jobname, query_seqs_unique, unpaired_msa, result_dir, 'single_sequence', use_templates,
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 794, in get_msa_and_templates
template_feature = mk_template(
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/colabfold/batch.py", line 140, in mk_template
templates_result = template_featurizer.get_templates(
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/alphafold/data/templates.py", line 883, in get_templates
result = _process_single_hit(
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/alphafold/data/templates.py", line 727, in _process_single_hit
cif_string = _read_file(cif_path)
File "/programs/x86_64-linux/colabfold/1.5.5/colabfold-conda/lib/python3.10/site-packages/alphafold/data/templates.py", line 670, in _read_file
with open(path, 'r') as f:
FileNotFoundError: [Errno 2] No such file or directory: '/template_path/r4dn.cif'
2024-07-26 15:26:56,822 Done

Context

I'm using a custom template and MSA. The MSA was obtained from MMseq, the .cif file contains( _entity_poly_seq and _pdbx_audit_revision_history.revision_date)

Environment

University cluster, no access to web server

My best guess is that is having issues with creating the msa for the template, but I don't know how to solve this.

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 colabfold/batch.py and the traceback through alphafold/data/templates.py, using the provided SLURM command and custom-template-path setting. Reproduce the missing-file failure and determine what handling or documentation is needed so the custom .cif template is found successfully.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
bioinformatics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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