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improve PLUMED detection in GROMACS easyblock#2749

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branfosj merged 5 commits intoeasybuilders:developfrom
ostueker:gromacs_with_plumed
Jul 20, 2022
Merged

improve PLUMED detection in GROMACS easyblock#2749
branfosj merged 5 commits intoeasybuilders:developfrom
ostueker:gromacs_with_plumed

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@ostueker ostueker commented Jun 17, 2022

This PR adds a custom option to control whether PLUMED patches are applied.

The default remains auto-detection (apply PLUMED if dependency has been loaded), but also offers the option to request PLUMED (and fail with an exception if not found) or force to ignore PLUMED (in case an incompatible version has been pulled in by another dependency).

@boegel boegel changed the title GROMACS: Improved PLUMED detection improve PLUMED detection in GROMACS easyblock Jun 21, 2022
@boegel boegel added this to the 4.x milestone Jun 21, 2022
akesandgren
akesandgren previously requested changes Jun 22, 2022
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Comment thread easybuild/easyblocks/g/gromacs.py Outdated
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ostueker commented Jul 19, 2022

I just want to mention that I have addressed @akesandgren's suggestions in my commit b852542 several weeks ago.

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branfosj commented Jul 20, 2022

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2.eb
  • SUCCESS GROMACS-2021.5-foss-2021b.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
bear-pg0105u36b.bear.cluster - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/383bf0b02b7399e2391ae63cb00124bc for a full test report.

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branfosj commented Jul 20, 2022

Tests, both are go as expected:

  • easyconfig with no PLUMED dep and plumed = True fails with PLUMED support has been requested but PLUMED is not listed as a dependency.
  • easyconfig with PLUMED dep and plumed = False builds. Log has INFO PLUMED was found, but compilation without PLUMED has been requested.

@branfosj branfosj modified the milestones: 4.x, next release (4.6.1?) Jul 20, 2022
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branfosj approved these changes Jul 20, 2022
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lgtm

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branfosj commented Jul 20, 2022

Going in, thanks @ostueker!

@branfosj branfosj merged commit db7d54c into easybuilders:develop Jul 20, 2022
@ostueker ostueker deleted the gromacs_with_plumed branch July 20, 2022 18:28
@ostueker ostueker mentioned this pull request Jul 20, 2022
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@branfosj branfosj branfosj approved these changes

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