Biobb GROMACS changelog

What’s new in version 4.1.1?

New features

  • Check for GROMACS version now raises a warning instead of an Exception.

What’s new in version 4.1.0?

New features

  • TRR file output is now optional in mdrun.

  • Extended functionality and usage of gmx_check.

What’s new in version 4.0.0?

New features

  • New biobb_common new properties and features there.

  • New GROMACS default version 2022.4

What’s new in version 3.9.0?

New features

  • All inputs/outputs are checked for correct file format, extension and type (general)

What’s new in version 3.8.1?

New features

  • New Trjcat block (general)

What’s new in version 3.8.0?

In version 3.8.0 the default GROMACS version will be v2022.2

New features

  • Update to biobb_common 3.8.1 (general)

What’s new in version 3.7.1?

Bug fixes

  • Problem with Gmx version check (mdrun) #48

What’s new in version 3.7.0?

In version 3.7.0 the dependency biobb_common has been updated to 3.7.0 version.

New features

  • Update to biobb_common 3.7.0 (general)

What’s new in version 3.6.0?

In version 3.6.0 Python has been updated to version 3.7 and Biopython to version 1.79. Big changes in the documentation style and content. Finally a new conda installation recipe has been introduced.

New features

  • Update to Python 3.7 (general)

  • Update to Biopython 1.79 (general)

  • New conda installer (installation)

  • Adding type hinting for easier usage (API)

  • Deprecating os.path in favour of pathlib.path (modules)

  • New command line documentation (documentation)

Bug fixes

  • Replace container Quay.io badge (documentation)

  • Remove unused system and step arguments from command line causing execution errors (cli) #9

Other changes

  • New documentation styles (documentation) #8