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Add support for imkl 2021.x in GROMACS easyblock #2531

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Merged
merged 1 commit into from
Aug 5, 2021
Merged

Add support for imkl 2021.x in GROMACS easyblock #2531

merged 1 commit into from
Aug 5, 2021

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@SebastianAchilles SebastianAchilles commented Aug 2, 2021

(created using eb --new-pr)

@SebastianAchilles SebastianAchilles mentioned this pull request Aug 2, 2021
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@SebastianAchilles SebastianAchilles added this to the 4.x milestone Aug 2, 2021
@SebastianAchilles SebastianAchilles changed the title Fix MKL Path for imkl >=2021 in gromacs EB Add support for imkl 2021.x in gromacs EasyBlock Aug 3, 2021
@boegel boegel changed the title Add support for imkl 2021.x in gromacs EasyBlock Add support for imkl 2021.x in GROMACS easyblock Aug 5, 2021
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boegel commented Aug 5, 2021

Test report by @boegel

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2016.5-intel-2018a.eb
  • SUCCESS GROMACS-2021-foss-2020b.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
node3146.skitty.os - Linux centos linux 7.9.2009, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 3.6.8
See https://gist.github.com/51ead8df36140bd5b55b87cf6774bc6c for a full test report.

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boegel approved these changes Aug 5, 2021
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lgtm

@boegel boegel modified the milestones: 4.x, next release (4.4.2?) Aug 5, 2021
@boegel boegel merged commit 5bc11f7 into easybuilders:develop Aug 5, 2021
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SebastianAchilles commented Aug 5, 2021

Test report by @SebastianAchilles

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021-foss-2020b.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
centos8-eb - Linux centos linux 8.3.2011, x86_64, Intel(R) Core(TM) i7-8700 CPU @ 3.20GHz (skylake), Python 3.6.8
See https://gist.github.com/1c012e786927e5fd9a51e7b730a23f53 for a full test report.

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