Skip to content

Conversation

@ostueker
Copy link
Contributor

@ostueker ostueker commented Nov 4, 2025

Since GROMACS 2025 one can compile GROMACS with a PLUMED interface without patching it by setting CMake option -DGMX_USE_PLUMED=ON.
Applying PLUMED patches to GROMACS 2025 is still possible in order to get the latest PLUMED functionality.

This PR adds a fourth option 'patch' to the extra-option plumed.

  • plumed = None (default) auto detects whether PLUMED is available and do the same as plumed = True
  • plumed = True sets -DGMX_USE_PLUMED=ON for GROMACS >= 2025 or try to patch GROMACS with PLUMED's patches for older (<=2024.x) versions (depends whether the loaded version has patches for that version of GROMACS
  • plumed = 'patch' will try to patch GROMACS with PLUMED's patches regardless of the GROMACS version
  • plumed = False will disable PLUMED functionality, even if it is found (neither apply patches nor set -DGMX_USE_PLUMED=OFF for GROMACS >=2025

I think that's the best of both worlds. It behaves like before for older GROMACS releases (before 2025) and takes the minimal-invasive route (avoiding to patch) when set to None or True.

@boegel boegel added this to the next release (5.2.0?) milestone Nov 10, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants