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V2.10 patches/gromacs2025 #1162

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@Iximiel Iximiel commented Dec 2, 2024

Description

@carlocamilloni @GiovanniBussi I am setting up the patch for gmx 2025.

Due to the gromacs implementation that I set up, the patch is quite lighter.
Due to the gromacs implementation that I set up, the patch lacks a few features you are used to.

As of now, I am simply adding the multisim capabilities that are not present in the "vanilla" plumed-in-gromacs implementation.

Since gmx2025 is not out yet I am targeting the branch release-2025 and in particular the commit 78e37c9cca4d87cfcfc8b9919ce044d54a29e6eb.

I added a new patch "mode" that does not copy the extra headers and configuration bits, but that might be an overshoot

Target release

I am targeting 2.10, is that ok?

Type of contribution
  • changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
  • changes to a module not authored by you
  • new module contribution or edit of a module authored by you
Copyright
  • I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.
  • the module I added or modified contains a COPYRIGHT file with the correct license information. Code should be released under an open source license. I also used the command cd src && ./header.sh mymodulename in order to make sure the headers of the module are correct.
Tests
  • I added a new regtest or modified an existing regtest to validate my changes.
  • I verified that all regtests are passed successfully on GitHub Actions.

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