Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
74 commits
Select commit Hold shift + click to select a range
f037259
adding main logic
ziadbkh Aug 12, 2025
cf01fbf
adding batch mmseq
ziadbkh Sep 3, 2025
a617b2b
major updates
ziadbkh Sep 26, 2025
2bea094
fixing ipsae input
ziadbkh Oct 2, 2025
2c9b86c
add multiqc
ziadbkh Oct 2, 2025
348b765
update
ziadbkh Oct 3, 2025
91bd503
update batching analysis
ziadbkh Oct 3, 2025
2894b93
adding statistics
ziadbkh Oct 3, 2025
05a7ba6
adding af3 container
ziadbkh Oct 3, 2025
96f97e0
update batching
ziadbkh Oct 4, 2025
5d3fd40
update batching
ziadbkh Oct 5, 2025
098d132
fix boltz output names
ziadbkh Oct 6, 2025
d61b0c8
fix minor issues
ziadbkh Oct 6, 2025
0c52e7f
fix minor
ziadbkh Oct 6, 2025
b9b4520
fix minor for channel
ziadbkh Oct 6, 2025
ab0a1d1
fix file naming
ziadbkh Oct 6, 2025
d9eee22
update
ziadbkh Oct 6, 2025
cb7cee8
formatting
ziadbkh Oct 6, 2025
3b58a36
cleaning
ziadbkh Oct 7, 2025
46d0b36
cleaning
ziadbkh Oct 7, 2025
2811c4e
fix config formats
ziadbkh Oct 7, 2025
43d7b7c
cleaning + formatting
ziadbkh Oct 7, 2025
11c554e
minor updates
ziadbkh Oct 7, 2025
1452b6a
update docs
ziadbkh Oct 7, 2025
8d0218b
adding ipsea to multiqc
ziadbkh Oct 9, 2025
51aeeb5
fix collect confidence output
ziadbkh Oct 9, 2025
a27f192
new split msa
ziadbkh Oct 11, 2025
735a55c
Add files via upload
ziadbkh Oct 13, 2025
57dd0b4
update collect confidence
ziadbkh Oct 16, 2025
b9bd7f2
updating interaction creation
ziadbkh Jan 27, 2026
3208b4c
interaction creation and limiting to neighbours
ziadbkh Feb 25, 2026
268b85c
general hpc fixes
tlitfin Mar 21, 2026
5381ddd
fix typos
tlitfin Mar 24, 2026
75c7f6c
more robust to fasta headers
tlitfin Mar 25, 2026
4693107
whitespace linting
tlitfin Mar 25, 2026
3ac1dcb
remove redundant colabfold params
tlitfin Mar 25, 2026
f704f97
Merge pull request #3 from tlitfin/clean-colabfold
tlitfin Apr 1, 2026
630891b
add support for boltz affinity
tlitfin Apr 1, 2026
be9ecad
collect boltz affinities in outputs
tlitfin Apr 1, 2026
097647a
update colabfold search container
tlitfin Apr 1, 2026
37ebd18
Merge pull request #4 from tlitfin/boltz-aff
tlitfin Apr 2, 2026
eabe63c
colabfoldsearch boltz yaml
tlitfin Apr 11, 2026
5419e40
support ipsae for higher order complexes
tlitfin Apr 12, 2026
397b79a
colabfold chainwise scores
tlitfin Apr 12, 2026
a574cd7
track chainwise scores by group
tlitfin Apr 12, 2026
4b4d7ee
add manual mode
tlitfin Apr 12, 2026
e798c21
fix ipsae join on id
tlitfin Apr 12, 2026
8c8a2ad
report max cross group wisps
tlitfin Apr 13, 2026
682bc82
fix envdb prefix bug
tlitfin Apr 13, 2026
17b7462
update param names
tlitfin Apr 13, 2026
df2060a
Update documentation
tlitfin Apr 14, 2026
fc5311a
fix single mode db bug
tlitfin Apr 14, 2026
95766a0
minimal boltz outputs
tlitfin Apr 14, 2026
84ad1ff
cleanup unused db path print to log
tlitfin Apr 14, 2026
822fc16
initial pool mode
tlitfin Apr 14, 2026
b602a2f
pool mode and reporting bugfixes
tlitfin Apr 15, 2026
0573240
avoid pae in colabfold collect confidence
tlitfin Apr 20, 2026
e5f729b
update
ziadbkh Apr 21, 2026
d1e0658
Merge branch 'dev' of https://github.com/tlitfin-unsw/wisps-private i…
ziadbkh Apr 21, 2026
515a71a
Merge pull request #18 from tlitfin/bz-yaml
tlitfin Apr 21, 2026
c4e02ad
cleaning
ziadbkh Apr 24, 2026
3cb13f8
cleaning
ziadbkh Apr 24, 2026
23ebd66
cleaning
ziadbkh Apr 24, 2026
6a34105
cleaning
ziadbkh Apr 24, 2026
b948ab0
fixing docs
ziadbkh Apr 25, 2026
8c769ff
Add wf diagram
ziadbkh Apr 25, 2026
950b083
fixing docs
ziadbkh Apr 25, 2026
2d25a46
cleaning
ziadbkh Apr 25, 2026
d2074c2
update docs
ziadbkh Apr 25, 2026
d486e9f
Update usage.md
ziadbkh Apr 27, 2026
efeb6ff
Update README.md
ziadbkh Apr 27, 2026
0168c58
change publishdir to copy and skip colabfold_search duplication
tlitfin May 10, 2026
f8fe606
fix boltz to check number of required outputs in case of OOM
tlitfin May 10, 2026
151274b
predictions filteration and output publishing thought workflows
ziadbkh May 29, 2026
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
125 changes: 0 additions & 125 deletions .github/CONTRIBUTING.md

This file was deleted.

7 changes: 3 additions & 4 deletions .github/ISSUE_TEMPLATE/bug_report.yml
Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,7 @@ body:
value: |
Before you post this issue, please check the documentation:

- [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting)
- [nf-core/wisps pipeline documentation](https://nf-co.re/wisps/usage)
- [Australian-Structural-Biology-Computing/wisps pipeline documentation](https://nf-co.re/wisps/usage)

- type: textarea
id: description
Expand Down Expand Up @@ -40,11 +39,11 @@ body:
- type: textarea
id: system
attributes:
label: System information
label: Learn more about contributing
description: |
* Nextflow version _(eg. 23.04.0)_
* Hardware _(eg. HPC, Desktop, Cloud)_
* Executor _(eg. slurm, local, awsbatch)_
* Container engine: _(e.g. Docker, Singularity, Conda, Podman, Shifter, Charliecloud, or Apptainer)_
* OS _(eg. CentOS Linux, macOS, Linux Mint)_
* Version of nf-core/wisps _(eg. 1.1, 1.5, 1.8.2)_
* Version of Australian-Structural-Biology-Computing/wisps _(eg. 1.1, 1.5, 1.8.2)_
2 changes: 1 addition & 1 deletion .github/ISSUE_TEMPLATE/config.yml
Original file line number Diff line number Diff line change
Expand Up @@ -4,4 +4,4 @@ contact_links:
about: Please join the nf-core community here
- name: "Slack #wisps channel"
url: https://nfcore.slack.com/channels/wisps
about: Discussion about the nf-core/wisps pipeline
about: Discussion about the Australian-Structural-Biology-Computing/wisps pipeline
2 changes: 1 addition & 1 deletion .github/ISSUE_TEMPLATE/feature_request.yml
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
name: Feature request
description: Suggest an idea for the nf-core/wisps pipeline
description: Suggest an idea for the Australian-Structural-Biology-Computing/wisps pipeline
labels: enhancement
body:
- type: textarea
Expand Down
9 changes: 4 additions & 5 deletions .github/PULL_REQUEST_TEMPLATE.md
Original file line number Diff line number Diff line change
@@ -1,22 +1,21 @@
<!--
# nf-core/wisps pull request
# Australian-Structural-Biology-Computing/wisps pull request

Many thanks for contributing to nf-core/wisps!
Many thanks for contributing to Australian-Structural-Biology-Computing/wisps!

Please fill in the appropriate checklist below (delete whatever is not relevant).
These are the most common things requested on pull requests (PRs).

Remember that PRs should be made against the dev branch, unless you're preparing a pipeline release.

Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/wisps/tree/master/.github/CONTRIBUTING.md)
-->

## 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](https://github.com/nf-core/wisps/tree/master/.github/CONTRIBUTING.md)
- [ ] If necessary, also make a PR on the nf-core/wisps _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository.
- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/Australian-Structural-Biology-Computing/wisps/tree/master/.github/CONTRIBUTING.md)
- [ ] If necessary, also make a PR on the Australian-Structural-Biology-Computing/wisps _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository.
- [ ] Make sure your code lints (`nf-core pipelines lint`).
- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir <OUTDIR>`).
- [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir <OUTDIR>`).
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/awsfulltest.yml
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ jobs:
run-platform:
name: Run AWS full tests
# run only if the PR is approved by at least 2 reviewers and against the master branch or manually triggered
if: github.repository == 'nf-core/wisps' && github.event.review.state == 'approved' && github.event.pull_request.base.ref == 'master' || github.event_name == 'workflow_dispatch'
if: github.repository == 'Australian-Structural-Biology-Computing/wisps' && github.event.review.state == 'approved' && github.event.pull_request.base.ref == 'master' || github.event_name == 'workflow_dispatch'
runs-on: ubuntu-latest
steps:
- uses: octokit/request-action@v2.x
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/awstest.yml
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@ on:
jobs:
run-platform:
name: Run AWS tests
if: github.repository == 'nf-core/wisps'
if: github.repository == 'Australian-Structural-Biology-Computing/wisps'
runs-on: ubuntu-latest
steps:
# Launch workflow using Seqera Platform CLI tool action
Expand Down
4 changes: 2 additions & 2 deletions .github/workflows/branch.yml
Original file line number Diff line number Diff line change
Expand Up @@ -11,9 +11,9 @@ jobs:
steps:
# PRs to the nf-core repo master branch are only ok if coming from the nf-core repo `dev` or any `patch` branches
- name: Check PRs
if: github.repository == 'nf-core/wisps'
if: github.repository == 'Australian-Structural-Biology-Computing/wisps'
run: |
{ [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/wisps ]] && [[ $GITHUB_HEAD_REF == "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]
{ [[ ${{github.event.pull_request.head.repo.full_name }} == Australian-Structural-Biology-Computing/wisps ]] && [[ $GITHUB_HEAD_REF == "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]]

# If the above check failed, post a comment on the PR explaining the failure
# NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets
Expand Down
2 changes: 1 addition & 1 deletion .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ jobs:
test:
name: "Run pipeline with test data (${{ matrix.NXF_VER }} | ${{ matrix.test_name }} | ${{ matrix.profile }})"
# Only run on push if this is the nf-core dev branch (merged PRs)
if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/wisps') }}"
if: "${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'Australian-Structural-Biology-Computing/wisps') }}"
runs-on: ubuntu-latest
strategy:
matrix:
Expand Down
4 changes: 2 additions & 2 deletions .github/workflows/fix-linting.yml
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ jobs:
if: >
contains(github.event.comment.html_url, '/pull/') &&
contains(github.event.comment.body, '@nf-core-bot fix linting') &&
github.repository == 'nf-core/wisps'
github.repository == 'Australian-Structural-Biology-Computing/wisps'
runs-on: ubuntu-latest
steps:
# Use the @nf-core-bot token to check out so we can push later
Expand Down Expand Up @@ -86,4 +86,4 @@ jobs:
issue-number: ${{ github.event.issue.number }}
body: |
@${{ github.actor }} I tried to fix the linting errors, but it didn't work. Please fix them manually.
See [CI log](https://github.com/nf-core/wisps/actions/runs/${{ github.run_id }}) for more details.
See [CI log](https://github.com/Australian-Structural-Biology-Computing/wisps/actions/runs/${{ github.run_id }}) for more details.
22 changes: 0 additions & 22 deletions .nf-core.yml
Original file line number Diff line number Diff line change
@@ -1,23 +1 @@
bump_version: null
lint:
files_exist:
- conf/igenomes.config
- conf/igenomes_ignored.config
- conf/igenomes.config
- conf/igenomes_ignored.config
nf_core_version: 3.0.2
org_path: null
repository_type: pipeline
template:
author: Ziad Al-Bkhetan and Thomas Liftin
description: Workflow for Interaction Screening by predicting Structure
force: true
is_nfcore: true
name: wisps
org: nf-core
outdir: .
skip_features:
- igenomes
- fastqc
version: 1.0.0dev
update: null
5 changes: 5 additions & 0 deletions .pre-commit-config.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -11,3 +11,8 @@ repos:
hooks:
- id: editorconfig-checker
alias: ec
- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v6.0.0
hooks:
- id: trailing-whitespace
- id: end-of-file-fixer
6 changes: 3 additions & 3 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
@@ -1,11 +1,11 @@
# nf-core/wisps: Changelog
# Australian-Structural-Biology-Computing/wisps: Changelog

The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/)
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## v1.0.0dev - [date]
## v1.0.0 - [date]

Initial release of nf-core/wisps, created with the [nf-core](https://nf-co.re/) template.
Initial release of Australian-Structural-Biology-Computing/wisps, created with the [nf-core](https://nf-co.re/) template.

### `Added`

Expand Down
4 changes: 1 addition & 3 deletions CITATIONS.md
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
# nf-core/wisps: Citations
# Australian-Structural-Biology-Computing/wisps: Citations

## [nf-core](https://pubmed.ncbi.nlm.nih.gov/32055031/)

Expand All @@ -10,8 +10,6 @@

## Pipeline tools



- [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/)

> Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924.
Expand Down
Loading
Loading