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{2023.06}[foss/2022b] MDAnalysis v2.4.2 #664

Merged
merged 2 commits into from
Aug 9, 2024
Merged

{2023.06}[foss/2022b] MDAnalysis v2.4.2 #664

merged 2 commits into from
Aug 9, 2024

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TopRichard
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@TopRichard TopRichard commented Aug 9, 2024 •
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4 out of 75 required modules missing:

* tqdm/4.64.1-GCCcore-12.2.0
* networkx/3.0-gfbf-2022b 
* Biopython/1.81-foss-2022b
* MDAnalysis/2.4.2-foss-2022b

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eessi-bot bot commented Aug 9, 2024

Instance eessi-bot-mc-aws is configured to build for:

  • architectures: x86_64/generic, x86_64/intel/haswell, x86_64/intel/skylake_avx512, x86_64/amd/zen2, x86_64/amd/zen3, aarch64/generic, aarch64/neoverse_n1, aarch64/neoverse_v1
  • repositories: eessi.io-2023.06-compat, eessi-hpc.org-2023.06-software, eessi-hpc.org-2023.06-compat, eessi.io-2023.06-software

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eessi-bot bot commented Aug 9, 2024

Instance eessi-bot-mc-azure is configured to build for:

  • architectures: x86_64/amd/zen4
  • repositories: eessi.io-2023.06-compat, eessi-hpc.org-2023.06-compat, eessi-hpc.org-2023.06-software, eessi.io-2023.06-software

@TopRichard TopRichard added the 2023.06-software.eessi.io 2023.06 version of software.eessi.io label Aug 9, 2024
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bot: build repo:eessi.io-2023.06-software arch:x86_64/generic
bot: build repo:eessi.io-2023.06-software arch:x86_64/intel/haswell
bot: build repo:eessi.io-2023.06-software arch:x86_64/intel/skylake_avx512
bot: build repo:eessi.io-2023.06-software arch:x86_64/amd/zen2
bot: build repo:eessi.io-2023.06-software arch:x86_64/amd/zen3
bot: build repo:eessi.io-2023.06-software arch:aarch64/generic
bot: build repo:eessi.io-2023.06-software arch:aarch64/neoverse_n1
bot: build repo:eessi.io-2023.06-software arch:aarch64/neoverse_v1

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eessi-bot bot commented Aug 9, 2024 •
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Updates by the bot instance eessi-bot-mc-aws (click for details)

  • received bot command build repo:eessi.io-2023.06-software arch:x86_64/generic from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:x86_64/generic

  • received bot command build repo:eessi.io-2023.06-software arch:x86_64/intel/haswell from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:x86_64/intel/haswell

  • received bot command build repo:eessi.io-2023.06-software arch:x86_64/intel/skylake_avx512 from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:x86_64/intel/skylake_avx512

  • received bot command build repo:eessi.io-2023.06-software arch:x86_64/amd/zen2 from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:x86_64/amd/zen2

  • received bot command build repo:eessi.io-2023.06-software arch:x86_64/amd/zen3 from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:x86_64/amd/zen3

  • received bot command build repo:eessi.io-2023.06-software arch:aarch64/generic from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:aarch64/generic

  • received bot command build repo:eessi.io-2023.06-software arch:aarch64/neoverse_n1 from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:aarch64/neoverse_n1

  • received bot command build repo:eessi.io-2023.06-software arch:aarch64/neoverse_v1 from TopRichard

    • expanded format: build repository:eessi.io-2023.06-software architecture:aarch64/neoverse_v1

  • handling command build repository:eessi.io-2023.06-software architecture:x86_64/generic resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:x86_64/intel/haswell resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:x86_64/intel/skylake_avx512 resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:x86_64/amd/zen2 resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:x86_64/amd/zen3 resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:aarch64/generic resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:aarch64/neoverse_n1 resulted in:

  • handling command build repository:eessi.io-2023.06-software architecture:aarch64/neoverse_v1 resulted in:

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eessi-bot bot commented Aug 9, 2024

Updates by the bot instance eessi-bot-mc-azure (click for details)
  • account TopRichard has NO permission to send commands to the bot

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eessi-bot bot commented Aug 9, 2024 •
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New job on instance eessi-bot-mc-aws for architecture x86_64-generic for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15947

date job status comment
Aug 09 08:04:08 UTC 2024 submitted job id 15947 awaits release by job manager
Aug 09 08:04:21 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:09:42 UTC 2024 running job 15947 is running
Aug 09 08:34:28 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15947.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-generic-1723191354.tar.gzsize: 19 MiB (20365789 bytes)
entries: 3412
modules under 2023.06/software/linux/x86_64/generic/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/x86_64/generic/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/x86_64/generic
2023.06/init/eessi_archdetect.sh
Aug 09 08:34:28 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15947.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:02:09 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-x86_64-generic-1723191354.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
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New job on instance eessi-bot-mc-aws for architecture x86_64-intel-haswell for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15948

date job status comment
Aug 09 08:04:13 UTC 2024 submitted job id 15948 awaits release by job manager
Aug 09 08:04:23 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:09:44 UTC 2024 running job 15948 is running
Aug 09 08:34:30 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15948.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-intel-haswell-1723191380.tar.gzsize: 19 MiB (20417384 bytes)
entries: 3412
modules under 2023.06/software/linux/x86_64/intel/haswell/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/x86_64/intel/haswell/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/x86_64/intel/haswell
2023.06/init/eessi_archdetect.sh
Aug 09 08:34:30 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15948.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:02:29 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-x86_64-intel-haswell-1723191380.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
edited
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New job on instance eessi-bot-mc-aws for architecture x86_64-intel-skylake_avx512 for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15949

date job status comment
Aug 09 08:04:17 UTC 2024 submitted job id 15949 awaits release by job manager
Aug 09 08:04:25 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:10:49 UTC 2024 running job 15949 is running
Aug 09 08:34:31 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15949.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-intel-skylake_avx512-1723191397.tar.gzsize: 19 MiB (20423917 bytes)
entries: 3412
modules under 2023.06/software/linux/x86_64/intel/skylake_avx512/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/x86_64/intel/skylake_avx512/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/x86_64/intel/skylake_avx512
2023.06/init/eessi_archdetect.sh
Aug 09 08:34:31 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15949.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:02:49 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-x86_64-intel-skylake_avx512-1723191397.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
edited
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New job on instance eessi-bot-mc-aws for architecture x86_64-amd-zen2 for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15950

date job status comment
Aug 09 08:04:21 UTC 2024 submitted job id 15950 awaits release by job manager
Aug 09 08:05:33 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:13:01 UTC 2024 running job 15950 is running
Aug 09 08:37:45 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15950.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-amd-zen2-1723191570.tar.gzsize: 19 MiB (20401510 bytes)
entries: 3412
modules under 2023.06/software/linux/x86_64/amd/zen2/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/x86_64/amd/zen2/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/x86_64/amd/zen2
2023.06/init/eessi_archdetect.sh
Aug 09 08:37:45 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15950.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:03:09 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-x86_64-amd-zen2-1723191570.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
edited
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New job on instance eessi-bot-mc-aws for architecture x86_64-amd-zen3 for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15951

date job status comment
Aug 09 08:04:25 UTC 2024 submitted job id 15951 awaits release by job manager
Aug 09 08:05:35 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:13:03 UTC 2024 running job 15951 is running
Aug 09 08:35:37 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15951.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-x86_64-amd-zen3-1723191507.tar.gzsize: 19 MiB (20396922 bytes)
entries: 3412
modules under 2023.06/software/linux/x86_64/amd/zen3/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/x86_64/amd/zen3/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/x86_64/amd/zen3
2023.06/init/eessi_archdetect.sh
Aug 09 08:35:37 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15951.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:03:29 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-x86_64-amd-zen3-1723191507.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
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New job on instance eessi-bot-mc-aws for architecture aarch64-generic for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15952

date job status comment
Aug 09 08:04:29 UTC 2024 submitted job id 15952 awaits release by job manager
Aug 09 08:05:27 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:06:37 UTC 2024 running job 15952 is running
Aug 09 08:50:15 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15952.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-aarch64-generic-1723191171.tar.gzsize: 19 MiB (20167937 bytes)
entries: 3412
modules under 2023.06/software/linux/aarch64/generic/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/aarch64/generic/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/aarch64/generic
2023.06/init/eessi_archdetect.sh
Aug 09 08:50:15 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15952.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:03:51 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-aarch64-generic-1723191171.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
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New job on instance eessi-bot-mc-aws for architecture aarch64-neoverse_n1 for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15953

date job status comment
Aug 09 08:04:33 UTC 2024 submitted job id 15953 awaits release by job manager
Aug 09 08:05:29 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:11:51 UTC 2024 running job 15953 is running
Aug 09 08:55:22 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15953.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-aarch64-neoverse_n1-1723191542.tar.gzsize: 19 MiB (20160699 bytes)
entries: 3412
modules under 2023.06/software/linux/aarch64/neoverse_n1/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/aarch64/neoverse_n1/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/aarch64/neoverse_n1
2023.06/init/eessi_archdetect.sh
Aug 09 08:55:22 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15953.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:04:11 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-aarch64-neoverse_n1-1723191542.tar.gz to S3 bucket succeeded

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eessi-bot bot commented Aug 9, 2024 •
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New job on instance eessi-bot-mc-aws for architecture aarch64-neoverse_v1 for repository eessi.io-2023.06-software in job dir /project/def-users/SHARED/jobs/2024.08/pr_664/15954

date job status comment
Aug 09 08:04:37 UTC 2024 submitted job id 15954 awaits release by job manager
Aug 09 08:05:31 UTC 2024 released job awaits launch by Slurm scheduler
Aug 09 08:11:53 UTC 2024 running job 15954 is running
Aug 09 08:44:03 UTC 2024 finished
😁 SUCCESS (click triangle for details)
Details
✅ job output file slurm-15954.out
✅ no message matching ERROR:
✅ no message matching FAILED:
✅ no message matching required modules missing:
✅ found message(s) matching No missing installations
✅ found message matching .tar.gz created!
Artefacts
eessi-2023.06-software-linux-aarch64-neoverse_v1-1723191437.tar.gzsize: 19 MiB (20142898 bytes)
entries: 3412
modules under 2023.06/software/linux/aarch64/neoverse_v1/modules/all
Biopython/1.81-foss-2022b.lua
MDAnalysis/2.4.2-foss-2022b.lua
networkx/3.0-gfbf-2022b.lua
tqdm/4.64.1-GCCcore-12.2.0.lua
software under 2023.06/software/linux/aarch64/neoverse_v1/software
Biopython/1.81-foss-2022b
MDAnalysis/2.4.2-foss-2022b
networkx/3.0-gfbf-2022b
tqdm/4.64.1-GCCcore-12.2.0
other under 2023.06/software/linux/aarch64/neoverse_v1
2023.06/init/eessi_archdetect.sh
Aug 09 08:44:03 UTC 2024 test result
😁 SUCCESS (click triangle for details)
ReFrame Summary
[ PASSED ] Ran 17/17 test case(s) from 17 check(s) (0 failure(s), 0 skipped, 0 aborted)
Details
✅ job output file slurm-15954.out
✅ no message matching ERROR:
✅ no message matching [\s*FAILED\s*].*Ran .* test case
Aug 09 10:04:31 UTC 2024 uploaded transfer of eessi-2023.06-software-linux-aarch64-neoverse_v1-1723191437.tar.gz to S3 bucket succeeded

@TopRichard TopRichard added the ready-to-deploy Mark a PR as ready to deploy label Aug 9, 2024
@boegel boegel added bot:deploy Ask bot to deploy missing software installations to EESSI and removed ready-to-deploy Mark a PR as ready to deploy labels Aug 9, 2024
@boegel boegel merged commit 58e2bc0 into EESSI:2023.06-software.eessi.io Aug 9, 2024
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