enhance GROMACS easyblock to add support for CP2K QM/MM - #31
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ostueker wants to merge 2 commits into
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@ostueker, sorry, I’m leaving for a vacation at the end of the day! If you’re not in a hurry, I’ll be happy to have a look during the week of August 17. |
mboisson
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Jul 29, 2026
| # Building with CP2K requires static build w/o gmxapi. | ||
| # https://manual.gromacs.org/documentation/2022/install-guide/index.html#building-with-cp2k-qm-mm-support | ||
| self.log.info("Building with CP2K QM/MM.") | ||
| self.cfg['build_shared_libs'] = False |
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Won't setting this config option be a surprised ? Shouldn't it be a check and error instead of setting the value ?
mboisson
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Jul 29, 2026
| if build_option('force') and build_option('module_only'): | ||
| self.log.info(f"No sub-directory with GROMACS libraries found in installation: {error}") | ||
| self.log.info("You are forcing module creation for a non-existent installation!") | ||
| elif not self.cfg['build_shared_libs']: |
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So... if build_shared_libs is False, then it is expected that there is a lib subdirectory ? This is counter-intuitive to me. If true, it warrants a comment
This simplifies configuration logic and error checking. As enabling CP2K requires static compilation, the module will be quite different from a "normal" GROMACS, and will not have * GMXAPI * libgromacs * threaded or serial executables (gmx, gmx_d)
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@mboisson How about now? |
ostueker
marked this pull request as draft
August 3, 2026 14:05
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New attempt for GROMACS with CP2K QM/MM support.