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allow GROMACS log files to report that the code is patched by PLUMED #737
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@mabraham it would be great. Technically, for GROMACS, we still have this patching hack in place, so there are two relevant pieces of information for users:
For this reason, I would suggest to show the former in the GROMACS log and the latter in the PLUMED log (as we are already doing). In PLUMED, the script that takes care of patching is written in bash and is here. It does not have access to the PLUMED version, but that's easy to fix on our side. In addition, for each specific MD code that might be patched, there is a configuration file like this one that we source and we use to add further bash commands. I would propose the follwing:
What do you think? |
Sounds great. The awk approach gives you the necessary flexibility to interpolate the PLUMED version! |
Actually adding the PLUMED_VERSION variable is straightforward (I already added this to PLUMED v2.7 and master) |
In GROMACS, we have for a few years enabled users to do
cmake -DGMX_VERSION_STRING_OF_FORK=PLUMED
and that will show up in the GROMACS version string e.g. in log files. This is useful for users running their own forks making sense of their log files later on, as well as for developers reading forum posts or bug reports knowing what versions were used. Troubleshooting GROMACS users' performance questions can go much better if the co-existence of PLUMED is known.In PLUMED's approach, it seems straightforward to patch the relevant cmake file in GROMACS that declares that variable so that its default value is
PLUMED
and the GROMACS mechanism will work the same way. Is such a patch to PLUMED welcome? If so, I will prepare it.Would the PLUMED developers prefer also that the PLUMED version appear there? If so, is there a mechanism for that to be updated each time the PLUMED version is updated?
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