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