GROMACS: improve control over PLUMED support (native vs. patching) #3984
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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-optionplumed.plumed = None(default) auto detects whether PLUMED is available and do the same asplumed = Trueplumed = Truesets-DGMX_USE_PLUMED=ONfor 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 GROMACSplumed = 'patch'will try to patch GROMACS with PLUMED's patches regardless of the GROMACS versionplumed = Falsewill disable PLUMED functionality, even if it is found (neither apply patches nor set-DGMX_USE_PLUMED=OFFfor GROMACS >=2025I 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
NoneorTrue.