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{chem}[foss/2022a,intel/2022a] GPAW v22.8.0, ASE v3.22.1, libvdwxc v0.4.0 + add patches to fix incompatibilites between ASE and other packages in same toolchain#16332

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smoors merged 1 commit intoeasybuilders:developfrom
schiotz:20220929123934_new_pr_GPAW2280
Oct 1, 2022
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{chem}[foss/2022a,intel/2022a] GPAW v22.8.0, ASE v3.22.1, libvdwxc v0.4.0 + add patches to fix incompatibilites between ASE and other packages in same toolchain#16332
smoors merged 1 commit intoeasybuilders:developfrom
schiotz:20220929123934_new_pr_GPAW2280

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@schiotz schiotz commented Sep 29, 2022

(created using eb --new-pr)

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schiotz commented Sep 29, 2022

The changes to the already existing ASE-3.22.1-foss-2022a.eb file is adding four patches that makes the ASE test suite pass with the versions of scipy, pytest and Flask used in the 2022a toolchains. Only the test suite is affected.

Comment thread easybuild/easyconfigs/g/GPAW/GPAW-22.8.0-intel-2022a.eb
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smoors commented Sep 30, 2022

@boegelbot: please test @ generoso

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@smoors: Request for testing this PR well received on login1

PR test command 'EB_PR=16332 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_16332 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 9226

Test results coming soon (I hope)...

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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 5 out of 5 (5 easyconfigs in total)
cns1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/7505d7be03836f6e401962b8e7ebecca for a full test report.

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smoors commented Sep 30, 2022

@boegelbot please test @ jsc-zen2

@smoors smoors added the update label Sep 30, 2022
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@smoors: Request for testing this PR well received on jsczen2l1.int.jsc-zen2.easybuild-test.cluster

PR test command 'EB_PR=16332 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_16332 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 1678

Test results coming soon (I hope)...

Details

- notification for comment with ID 1263887791 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 9 out of 9 (5 easyconfigs in total)
jsczen2c1.int.jsc-zen2.easybuild-test.cluster - Linux Rocky Linux 8.5, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/3658b8154a6cdedb494437bc29d2393f for a full test report.

@smoors smoors added this to the next release (4.6.2?) milestone Oct 1, 2022
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lgtm

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smoors commented Oct 1, 2022

Going in, thanks @schiotz!

@smoors smoors merged commit e0dd9db into easybuilders:develop Oct 1, 2022
@boegel boegel changed the title Update GPAW to 2022a toolchains and fix incompatibilites between ASE and other packages in said tool chain. Update GPAW to 2022a toolchains and add patches to fix incompatibilites between ASE and other packages in same toolchain Oct 4, 2022
@boegel boegel changed the title Update GPAW to 2022a toolchains and add patches to fix incompatibilites between ASE and other packages in same toolchain {chem}[foss/2022a,intel/2022a] GPAW v22.8.0, ASE v3.22.1, libvdwxc v0.4.0 + add patches to fix incompatibilites between ASE and other packages in same toolchain Oct 4, 2022
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4 participants