search

Colvars / colvars

Collective variables library for molecular simulation and analysis programs
http://colvars.github.io/
GNU Lesser General Public License v3.0
209 stars 57 forks source link

Restore Lepton support in GROMACS main branch #668

Closed giacomofiorin closed 8 months ago

giacomofiorin commented 8 months ago

Adding back to GROMACS the Lepton build recipe (in improved form based on changes on the Colvars recipe). Also backporting the same Lepton recipe to the 2023 patched release to simplify things (this PR should be easy to cherry-pick into our gromacs-2023 branch once merged).

I am not sure about making Lepton available in the gromacs-2024 branch, which tracks an unpatched version of GROMACS. I found that adding Lepton to it would be more confusing.

Once merged, I'd like to start again a patched version of GROMACS main in https://github.com/Colvars/gromacs. Should it be named just main-colvars for consistency with the older patched releases, or would further distinction be needed?

jhenin commented 8 months ago

I agree with everything in principle. As a reminder, the GROMACS devs are reluctant to import Lepton because it duplicates the functionality of muparser. The suggested fix was to replace muparser with Lepton in its current use in GROMACS, to remove muparser from their tree. I don't know who can put in that effort though.