Skip to content

Add minibenchmark notebook - #15

Open
Comp-era wants to merge 11 commits into
mainfrom
add-minibenchmark-notebook
Open

Comp-era wants to merge 11 commits into
mainfrom
add-minibenchmark-notebook

Conversation

@Comp-era

Copy link
Copy Markdown
Contributor

Summary

Adds an interactive Jupyter notebook that walks through the protein–peptide benchmarking workflow end to end

Changes

  • notebook/HADDOCK3_protein_peptide_small_benchmark.ipynb — new notebook
  • README.md — new "Interactive notebook" section under Quick Start
  • versions.env — bump haddock3 to 2026.8.0, haddock-runner to v4.1.0

@Comp-era
Comp-era requested review from VGPReys and amjjbonvin August 30, 2026 06:37

Copy link
Copy Markdown
Member

Choose a reason for hiding this comment

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

A few points on the notebook:

  1. Would it work running it directly on a Mac?(I see you are pulling a x86 linux version of the runner)

  2. When referring/describing files (like the config file for the test benchmark), do provide their full path so that users can find them

  3. For rigidbody, the sampling should be ideally a multiple of the number of core for efficiency.

I did run the notebook on colab, the benchmark completed within 5 minutes. Nice! Could not test the EGI notebooks environment because of a current EGI SSO issue.

@Comp-era Comp-era Sep 25, 2026 •

Copy link
Copy Markdown
Contributor Author

Choose a reason for hiding this comment

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

Thanks for the review — all three addressed:

Mac support (76c3575): the install cell now detects the platform (platform.system()/platform.machine()) and picks the matching haddock-runner release — universal-apple-darwin on macOS (covers Intel and Apple Silicon in one binary), x86_64/aarch64-unknown-linux-musl on Linux. No longer hardcoded to x86_64 Linux.

Full file paths (d548183): every file/config reference in the notebook prose now uses the full repo-relative path (e.g. docking_benchmarks/protein_peptide/unbound_true_interface_act-pass-test.yaml, docking_benchmarks/protein_peptide/stage_labels.json) instead of bare filenames.

Sampling as a multiple of ncores (bf0a917): rigidbody.sampling in the test scenario is now 40 (was 30), a clean multiple of ncores: 4. Also added a note in the notebook to check available cores and size ncores/sampling accordingly.

Also ran it on EGI notebooks — completed fine.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants