enhance GROMACS easyblock to build with PLUMED support#1121
enhance GROMACS easyblock to build with PLUMED support#1121boegel merged 5 commits intoeasybuilders:developfrom
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An easyconfig that uses this is pending, waiting for a merge of PLUMED 2.3.0 with foss/2017a (easybuilders/easybuild-easyconfigs#4251) |
| self.pre_env = '' | ||
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| # check whether PLUMED is listed as a dependency | ||
| self.with_plumed = 'PLUMED' in [dep['name'] for dep in self.cfg['dependencies']] |
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why not just check this in prepare_step, since self.with_plumed isn't used anywhere else?
also, we usually check this via get_software_root('PLUMED') (even though that's not perfect, see easybuilders/easybuild-framework#1269)
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I mimiced the code from dl_poly_classic.py which was the only one i could find that used plumed. But I can move it to the prepare step.
And use get_software_root...
After looking at 1269 i feel get_software_root is the wrong way to do this. But feel free to overrule me.
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Well, we can certainly do better than get_software_root, yes, but it's not implemented in framework yet...
| # Should use shared, static, or runtime patch depending on | ||
| # setting of self.toolchain.options.get('dynamic') | ||
| # and adapt cmake flags accordingly as per instructions | ||
| # from plumed patch |
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reference for those instructions?
both this comment and the one above are TODO's, so maybe mark this PR as (WIP)?
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Mark it how? The reference is "plumed patch -h" :-)
Depending on which version of gromacs is being PLUMED patched, it needs to happen at different stages. Also make sure that there IS a plumed patch engine for this version of gromacs. And handle static/dynamic building with plumed patching.
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@akesandgren Do you have an example GROMACS easyconfig that uses PLUMED that can be used as a testcase for these changes? |
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easyconfig PR #4561 Gromacs 2016.1 with plumed |
minor style fixes in GROMACS w/ PLUMED support
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Tested with easybuilders/easybuild-easyconfigs#4561 and existing GROMACS easyconfigs, good to go. Thanks @akesandgren! |
This enables a simplistic approach to patch Gromacs with PLUMED if PLUMED is a dependency.