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Add gxmapi extension (Python bindings) to GROMACS 2020.4#11640

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verdurin merged 1 commit intoeasybuilders:developfrom
Micket:20201109115919_new_pr_GROMACS20204
Nov 10, 2020
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Add gxmapi extension (Python bindings) to GROMACS 2020.4#11640
verdurin merged 1 commit intoeasybuilders:developfrom
Micket:20201109115919_new_pr_GROMACS20204

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@Micket Micket commented Nov 9, 2020

(created using eb --new-pr)

@Micket Micket added the update label Nov 9, 2020
@Micket Micket mentioned this pull request Nov 9, 2020
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@Micket Micket added this to the 4.3.2 milestone Nov 9, 2020
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Micket commented Nov 9, 2020

Test report by @Micket
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
vera-c1 - Linux centos linux 7.8.2003, x86_64, Intel Xeon Processor (Skylake), Python 2.7.5
See https://gist.github.com/f848d8499dc943b4802b9b69a8393c21 for a full test report.

@Micket Micket requested a review from verdurin November 9, 2020 11:46
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verdurin commented Nov 9, 2020

Test report by @verdurin
SUCCESS
Build succeeded for 3 out of 3 (1 easyconfigs in total)
nuc.lan - Linux Fedora 32, x86_64, Intel(R) Core(TM) i7-8650U CPU @ 1.90GHz, Python 3.8.6
See https://gist.github.com/0fb35a710af893e70133abaffc07247d for a full test report.

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verdurin commented Nov 9, 2020

@boegelbot please test @ generoso

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verdurin commented Nov 9, 2020

@Micket did you intend to delete the non 'python gmx' version in this PR?

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boegelbot commented Nov 9, 2020

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

PR test command 'EB_PR=11640 EB_ARGS= /apps/slurm/default/bin/sbatch --job-name test_PR_11640 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 9717

Test results coming soon (I hope)...

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it is of no use to you (unless you think I have a bug, which I don't).

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Micket commented Nov 9, 2020

@verdurin Yes, I thought we wanted to just stick to 1 "complete" version based on the comments from the other PR?

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boegelbot commented Nov 9, 2020

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
generoso-c1-s-1 - 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/0e88d31f6e505b08e9390993ee88ff73 for a full test report.

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verdurin approved these changes Nov 10, 2020
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Looks fine.

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verdurin commented Nov 10, 2020

Going in, thanks @Micket!

@verdurin verdurin merged commit 1627f5f into easybuilders:develop Nov 10, 2020
@boegel boegel added enhancement and removed update labels Nov 13, 2020
@boegel boegel changed the title Add python gmx to GROMACS 2020.4 Add gxmapi extension (Python bindings) to GROMACS 2020.4 Nov 13, 2020
@Micket Micket deleted the 20201109115919_new_pr_GROMACS20204 branch April 21, 2023 13:00
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