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simplify AlphaFold foss/2021a easyconfigs by using a fleshed out patched OpenMM dependency #15981

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migueldiascosta
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@migueldiascosta migueldiascosta commented Aug 5, 2022

(created using eb --new-pr)

requires OpenMM-7.5.1-foss-2021a_AlphaFold.eb from #15971

(the patched OpenMM is required by many, if not all, AlphaFold variants and implementations (OpenFold, FastFold, etc.), so it makes sense to build it separately and reuse it)

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migueldiascosta commented Aug 5, 2022

moving AlphaFold itself from components to ext_list would require addressing easybuilders/easybuild-framework#3463

(https://github.com/easybuilders/easybuild-framework/blob/develop/easybuild/framework/easyblock.py#L573-L582)

@boegel boegel added this to the next release (4.6.1?) milestone Aug 6, 2022
@boegel boegel changed the title simplify AlphaFold foss/2021a easyconfigs by using a fleshed out patched OpenMM easyconfig simplify AlphaFold foss/2021a easyconfigs by using a fleshed out patched OpenMM dependency Aug 6, 2022
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boegel commented Sep 9, 2022

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node3307.joltik.os - Linux RHEL 8.4, x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz (cascadelake), 1 x NVIDIA Tesla V100-SXM2-32GB, 510.73.08, Python 3.6.8
See https://gist.github.com/dc5d9a1a8984a60d434a5c1dfa385664 for a full test report.

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lgtm

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boegel commented Sep 10, 2022

Going in, thanks @migueldiascosta!

@boegel boegel merged commit cc5aefa into easybuilders:develop Sep 10, 2022
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