Published September 26, 2023
| Version v3.0.0-beta.4
Software
Open
haddocking/haddock3: v3.0.0-beta.4
Description
What's Changed
- solve unicode problem in restarting and copying runs by @mgiulini in https://github.com/haddocking/haddock3/pull/610
- change log handler by @rvhonorato in https://github.com/haddocking/haddock3/pull/616
- added score components to capri_clt by @mgiulini in https://github.com/haddocking/haddock3/pull/618
- Update pull_request_template.md by @rvhonorato in https://github.com/haddocking/haddock3/pull/620
- added packages to std envs by @mgiulini in https://github.com/haddocking/haddock3/pull/622
- added postprocess option to workflow by @mgiulini in https://github.com/haddocking/haddock3/pull/619
- Test cli analyse and remove matplotlib plots by @mgiulini in https://github.com/haddocking/haddock3/pull/627
- Remove duplicated key in
src/haddock/modules/refinement/flexref/defaults.yamlby @rvhonorato in https://github.com/haddocking/haddock3/pull/630 - correct model-cluster-ranking by @mgiulini in https://github.com/haddocking/haddock3/pull/626
- updated paths in capri_ss cli_analyse by @mgiulini in https://github.com/haddocking/haddock3/pull/615
- Postprocess example workflows by @mgiulini in https://github.com/haddocking/haddock3/pull/634
- removed other_params from call to postprocess by @mgiulini in https://github.com/haddocking/haddock3/pull/636
- Adjust clustrmsd by @mgiulini in https://github.com/haddocking/haddock3/pull/632
- haddock3-analyse: create report html page based on individual plots by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/611
- Add support for new carbohydrate linkages in line with 2.4 by @amjjbonvin in https://github.com/haddocking/haddock3/pull/640
- bugfix for when nemsteps=0 by @amjjbonvin in https://github.com/haddocking/haddock3/pull/646
- correct existing linting errors by @mgiulini in https://github.com/haddocking/haddock3/pull/649
- changed exported file names by @mgiulini in https://github.com/haddocking/haddock3/pull/650
- Update INSTALL.md sementic on various haddock3 by @VGPReys in https://github.com/haddocking/haddock3/pull/652
- change codecov fail_ci_if_error by @rvhonorato in https://github.com/haddocking/haddock3/pull/656
- Fixes b16 glycan linkage issue #659 by @amjjbonvin in https://github.com/haddocking/haddock3/pull/660
- Add structure viewer to the analysis report by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/639
- Increased dihedral restraints array size - in line with haddock2.4/5 by @amjjbonvin in https://github.com/haddocking/haddock3/pull/664
- Add
caprieval_rankto hover text in scatter and box plots by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/666 - score-sorted scoring files by @mgiulini in https://github.com/haddocking/haddock3/pull/669
- Bump scipy from 1.8.0 to 1.10.0 by @dependabot in https://github.com/haddocking/haddock3/pull/671
- fixes issue #662 by @amjjbonvin in https://github.com/haddocking/haddock3/pull/672
- Hide install deprecation warnings by @VGPReys in https://github.com/haddocking/haddock3/pull/661
- modify location of SetuptoolsDeprecationWarning by @VGPReys in https://github.com/haddocking/haddock3/pull/674
- Make the table sortable(Use a React component in libplots) by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/667
- fix max_molecules_allowed formatting by @VGPReys in https://github.com/haddocking/haddock3/pull/678
- haddock3-traceback by @mgiulini in https://github.com/haddocking/haddock3/pull/668
- Issuefixes by @VGPReys in https://github.com/haddocking/haddock3/pull/658
- Pin versions of react libraries by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/682
- Chain matching and multibody capri by @mgiulini in https://github.com/haddocking/haddock3/pull/675
- update CI by @rvhonorato in https://github.com/haddocking/haddock3/pull/693
- handled max sampling_factor by @mgiulini in https://github.com/haddocking/haddock3/pull/691
- Access long description of module parameters by @VGPReys in https://github.com/haddocking/haddock3/pull/695
- Use ngl component by @SarahAlidoost in https://github.com/haddocking/haddock3/pull/683
- no traceback on pure analysis runs by @mgiulini in https://github.com/haddocking/haddock3/pull/702
- Fixing issues running examples by @VGPReys in https://github.com/haddocking/haddock3/pull/703
- Input to json by @mgiulini in https://github.com/haddocking/haddock3/pull/705
- @SarahAlidoost made their first contribution in https://github.com/haddocking/haddock3/pull/611
- @dependabot made their first contribution in https://github.com/haddocking/haddock3/pull/671
Full Changelog: https://github.com/haddocking/haddock3/compare/v3.0.0-beta.3...v3.0.0-beta.4
Files
haddocking/haddock3-v3.0.0-beta.4.zip
Additional details
Related works
- Is supplement to
- https://github.com/haddocking/haddock3/tree/v3.0.0-beta.4 (URL)