While working on documentation and tutorials @csbrasnett spotted some suboptimal default values for some CLI options, and promptly fixed them. Thanks Chris!
What's Changed
- CLI defaults were changed to more sensible values:
-scfixis now on by default, and can be switched off by using-noscfix. This means adding-scfixis now a no-op, and this CLI flag will be removed in a future release.-efnow has a default value of 700 kJ/mol/nm^2, which is appropriate for martini3, but not martini2, which uses 500.-cysnow has default value'auto', which makes it harder to accidentally forget your cysteine bridges. The old behaviour can be restored using-cys none, which simply removes all cysteine bridges.
- Disulfide bridges nog log a friendly message.
Full Changelog: v0.11.0...v0.12.0
What's Changed
- scfix behaviour change by @csbrasnett in #621
- Log disulfide bridges by @csbrasnett in #625
- Pylint update by @pckroon in #629
Full Changelog: v0.11.0...v0.12.0