v3.0.0-beta.2
joaomcteixeira
released this
23 Jun 10:10
·
2765 commits
to main
since this release
What's Changed since v3.0.0-beta.1
- Refactor
caprieval
by @rvhonorato in #441 - Generate
.rst
documentation page for.yaml
default configuration files by @joaomcteixeira in #436 - Add user documentation on configuration files by @joaomcteixeira in #445
- Update
MANIFEST.in
by @joaomcteixeira in #455 - Enhance clustering protocols by @rvhonorato in #454
- amended clt_threshold behavior by @mgiulini in #460
- Add
md5
property tolibontology
by @rvhonorato in #459 - Populate
mol_
expandable parameters when using--extend-run
by @joaomcteixeira in #450 - Allows single entries in
molecules
parameter by @joaomcteixeira in #439 - add cluster name to
seletopclusts.txt
by @rvhonorato in #462 - add tests to
topoaa
by @rvhonorato in #461 - add haddock3-docs to .gitignore by @joaomcteixeira in #463
- remove duplicated entry in
clustfcc.txt
by @rvhonorato in #465 - Corrects bug in
--restart
option by @joaomcteixeira in #467 - Add missing header to
seletopclusts.txt
by @rvhonorato in #471 - Implements clean output - compress/archive output files by @joaomcteixeira in #468
- Corrects check modules names in config on startup by @joaomcteixeira in #477
- Update CI workflows by @joaomcteixeira in #478
- Improve reading
md5
fromREMARK
lines by @joaomcteixeira in #475 - Allows
topoaa
to run in different parts of the workflow by @joaomcteixeira in #474 - Adds parameter validation to general parameters by @joaomcteixeira in #479
- Improves mandatory parameter check by @joaomcteixeira in #481
- added chain-matching AlignError by @mgiulini in #483
- added single linkage as clustrmsd default by @mgiulini in #486
- added check on tolerance in clustrmsd by @mgiulini in #489
- run analysis modules after topoaa by @mgiulini in #484
- Add general parameters to
haddock3-cfg
client by @joaomcteixeira in #476
Full Changelog: v3.0.0-beta.1...v3.0.0-beta.2