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{bio}[foss-2020b] pdbfixer-1.7 required for alphahelix created #13464

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sassy-crick
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(created using eb --new-pr)

@sassy-crick sassy-crick changed the title pdbfixer-1.7 required for alphahelix created {bio}[foss-2020b] pdbfixer-1.7 required for alphahelix created Jul 20, 2021
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Requires OpenMM from PR #13452

@Micket Micket added the new label Jul 27, 2021
@Micket Micket added this to the next release (4.4.2?) milestone Jul 27, 2021
Comment on lines 26 to 27
'files': ['bin/%(name)s'],
'dirs': ['lib/python%(pyshortver)s/site-packages/%(name)s/'],
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Suggested change
'files': ['bin/%(name)s'],
'dirs': ['lib/python%(pyshortver)s/site-packages/%(name)s/'],
'files': ['bin/%(namelower)s'],
'dirs': ['lib/python%(pyshortver)s/site-packages/%(namelower)s/'],

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Done. Thanks for pointing that out.

@SebastianAchilles
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Test report by @SebastianAchilles
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
rocky8-eb - Linux rocky linux 8.4, x86_64, Intel(R) Core(TM) i7-6900K CPU @ 3.20GHz (broadwell), Python 3.6.8
See https://gist.github.com/34f855d367749a01c015e0f6ec7183d3 for a full test report.

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@boegelbot please test @ generoso

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@SebastianAchilles: Request for testing this PR well received on generoso

PR test command 'EB_PR=13464 EB_ARGS= /apps/slurm/default/bin/sbatch --job-name test_PR_13464 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 17937

Test results coming soon (I hope)...

- notification for comment with ID 894622747 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

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Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (1 easyconfigs in total)
generoso-c1-s-4 - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/c30319bdb2a7c67d3bf23b4e9f796f5c for a full test report.

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boegel commented Aug 16, 2021

@sassy-crick I overlooked this, and already included an easyconfig file for PDBFixer in #13744...

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@boegel That happens, specially with the speed the project was developing and the number of dependencies it has.
Shall I close this PR in that case?

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boegel commented Aug 16, 2021

@sassy-crick Yes, I think closing this is the best option.

@boegel boegel closed this Aug 16, 2021
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5 participants