Quite a few things have changed since the last release, so high time to it's high time for v0.14.0. This will (probably) also be the last release before v1.0.0 🥳
Code fixes and improvements
- Sort atoms before running DSSP and the Go pipeline (#649, #704)
- Provide better user output if DSSP is not installed but requested (#653)
- Allow for citations that are not force field specific (#655)
- Allow for easier tuning of the header written to gromacs files (#658)
- Correct some issues in the documentation (#661, #665)
- Correct logic for writing out the Go contact map to an external file (#667)
- Disable tests for dssp executable since it's no longer supported in
ubuntu-latest(#676) - Some small cleanup (#681)
- Write the correct secondary structure header to GMX files (#691)
- Allow adding chain specifiers to the
-id-regionsflag (#697) - Simplify the way atom attributes are preserved throughout
martinize2(#695) - Change the last stray reference to ubuntu-20.04 to ubuntu-latest (#709)
Data and force field fixes and improvements
- Protect angles in helices when adjacent to prolines (#675) (Thanks @mnmelo!)
- Change posres_fc format so that it gets written to the gromacs files as a variable, meaning it's easier for users to adjust (#659)
- Add a bb_atomname variable to Martini force fields (#671, #686)
- Implement Martini3-IDP (#647)
- Add parser for .cif files (#679)
- Add GoMartini3 citation (#693)
- Remove non-existent HE11 HE12 atoms from GLN mappings (#700)
- Allow reading of cmap interactions (#705)
Full Changelog: v0.13.0...v0.14.0