Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Updated the Colabfold (version 1.5.2) and AlphaFold (version 2.3.2) containers #91

Merged
merged 12 commits into from
May 5, 2023

Conversation

l-mansouri
Copy link
Contributor

@l-mansouri l-mansouri commented May 3, 2023

PR checklist

  • This comment contains a description of changes (with reason).
  • If you've fixed a bug or added code that should be tested, add tests!
  • If you've added a new tool - have you followed the pipeline conventions in the contribution docs- [ ] If necessary, also make a PR on the nf-core/proteinfold branch on the nf-core/test-datasets repository.
  • Make sure your code lints (nf-core lint).
  • Ensure the test suite passes (nextflow run . -profile test,docker --outdir <OUTDIR>).
  • Usage Documentation in docs/usage.md is updated.
  • Output Documentation in docs/output.md is updated.
  • CHANGELOG.md is updated.
  • README.md is updated (including new tool citations and authors/contributors).

@github-actions
Copy link

github-actions bot commented May 3, 2023

nf-core lint overall result: Passed ✅ ⚠️

Posted for pipeline commit 7e0d1cd

+| ✅ 156 tests passed       |+
!| ❗  16 tests had warnings |!

❗ Test warnings:

  • files_exist - File not found: conf/igenomes.config
  • files_exist - File not found: lib/WorkflowProteinfold.groovy
  • readme - README contains the placeholder zenodo.XXXXXXX. This should be replaced with the zenodo doi (after the first release).
  • pipeline_todos - TODO string in README.md: TODO nf-core:
  • pipeline_todos - TODO string in README.md: Describe the minimum required steps to execute the pipeline, e.g. how to prepare samplesheets.
  • pipeline_todos - TODO string in README.md: update the following command to include all required parameters for a minimal example
  • pipeline_todos - TODO string in README.md: Add citation for pipeline after first release. Uncomment lines below and update Zenodo doi and badge at the top of this file.
  • pipeline_todos - TODO string in README.md: Add bibliography of tools and data used in your pipeline
  • pipeline_todos - TODO string in methods_description_template.yml: #Update the HTML below to your prefered methods description, e.g. add publication citation for this pipeline
  • pipeline_todos - TODO string in base.config: Check the defaults for all processes
  • pipeline_todos - TODO string in base.config: Customise requirements for specific processes.
  • pipeline_todos - TODO string in WorkflowMain.groovy: Add Zenodo DOI for pipeline after first release
  • pipeline_todos - TODO string in usage.md: Add documentation about anything specific to running your pipeline. For general topics, please point to (and add to) the main nf-core website.
  • pipeline_todos - TODO string in check_samplesheet.py: Update the script to check the samplesheet
  • pipeline_todos - TODO string in check_samplesheet.py: Update the check_samplesheet function
  • pipeline_todos - TODO string in check_samplesheet.py: Update the column names for the input samplesheet

✅ Tests passed:

Run details

  • nf-core/tools version 2.8
  • Run at 2023-05-05 09:31:10

@l-mansouri l-mansouri changed the title Updated the Colabfold and AlphaFold containers Updated the Colabfold (version 1.5.2) and AlphaFold (version 2.3.2) containers May 3, 2023
@l-mansouri l-mansouri marked this pull request as ready for review May 3, 2023 13:33
This was linked to issues May 3, 2023
Copy link
Member

@JoseEspinosa JoseEspinosa left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Awesome job! 🚀
Just some few comments to address

conf/dbs.config Outdated Show resolved Hide resolved
modules/local/combine_uniprot.nf Outdated Show resolved Hide resolved
modules/local/multifasta_to_csv.nf Outdated Show resolved Hide resolved
@@ -40,7 +40,7 @@ workflow PREPARE_ALPHAFOLD2_DBS {
ch_mmcif_files = file( params.pdb_mmcif_path, type: 'dir' )
ch_mmcif_obsolete = file( params.pdb_mmcif_path, type: 'file' )
ch_mmcif = ch_mmcif_files + ch_mmcif_obsolete
ch_uniclust30 = file( params.uniclust30_path, type: 'dir' )
ch_uniref30 = file( params.uniref30_alphafold2_path, type: 'any' )
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

If my first comment is OK (the one that has been to be corroborated by @athbaltzis then this should be):

Suggested change
ch_uniref30 = file( params.uniref30_alphafold2_path, type: 'any' )
ch_uniref30 = file( params.uniref30_alphafold2_path, type: 'dir' )

Copy link
Contributor Author

@l-mansouri l-mansouri May 5, 2023

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I am not 100% sure of the different behaviour between the two, I can tell you that there are a bunch of files in that directory (no sub-directories)

Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

By the book, this should have type: 'file'. But type: 'any' would work as well.

Copy link
Contributor Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

let me know what you guys prefer :)

Copy link
Member

@JoseEspinosa JoseEspinosa May 5, 2023

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

If any works we could leave it as it is 😄

l-mansouri and others added 2 commits May 5, 2023 10:55
Co-authored-by: Jose Espinosa-Carrasco <[email protected]>
Co-authored-by: Jose Espinosa-Carrasco <[email protected]>
@JoseEspinosa
Copy link
Member

Actually, here is the reason why library should be added see nf-core/modules#3358

Copy link
Member

@JoseEspinosa JoseEspinosa left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM! 🚀

@l-mansouri l-mansouri merged commit 740a722 into nf-core:dev May 5, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
No open projects
Development

Successfully merging this pull request may close these issues.

Update ColabFold version Update AlphaFold2 version
3 participants