Update GROMACS easyblock #28
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GROMACS 2025 was released on Feb 11, 2025. Changing EB's default behavior of whether to apply patches or use GROMACS' native PLUMED support would be surprising to users. Changing the default with the yet unreleased GROMACS 2026 is safer. In any case PLUMED patches for GROMACS 2025 and newer are based on GROMACS' native support, which means that some PLUMED features that were available with older GROMACS releases are not supported until GROMACS' MDModule and the plugin mechansims have caught up again. See also discussion in easybuilders#3984
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Dec 18, 2025
| # Need to check if PLUMED has an engine for this version | ||
| engine = 'gromacs-%s' % self.version | ||
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| res = run_shell_cmd("plumed-patch -l") |
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A long command line option would facilitate understanding for those less familiar with PLUMED: --plumed-patch --list-engines.
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Thanks.
Those lines originate from upstream. I just idented them while adding an additional if-clause.
I'll suggest that change for my upstream PR.
| plumed_cmd = "plumed-patch -p -e %s" % engine | ||
| # PLUMED patching must be done at different stages depending on | ||
| # version of GROMACS. Just prepare first part of cmd here | ||
| plumed_cmd = "plumed-patch -p -e %s" % engine |
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Long options: plumed-patch --patch --engine %s
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This brings our local easyblock with my proposed changes for upstream
X86-64-V?notation easybuilders/easybuild-easyblocks#3981gmxapiPython package easybuilders/easybuild-easyblocks#3982Capacity to build GROMACS with CP2K support has been stripped out for now, since I wasn't able to get that merged into upstream. I will make another attempt next year.