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replace run_cmd with run_shell_cmd in custom easyblock for PSI/PSI4 (psi.py)#3214

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bartoldeman merged 1 commit intoeasybuilders:5.0.xfrom
branfosj:20240210100314_new_pr_psi
Feb 29, 2024
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replace run_cmd with run_shell_cmd in custom easyblock for PSI/PSI4 (psi.py)#3214
bartoldeman merged 1 commit intoeasybuilders:5.0.xfrom
branfosj:20240210100314_new_pr_psi

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@branfosj branfosj commented Feb 10, 2024 •
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(created using eb --new-pr)

  • used in PSI4 easyconfigs
  • PSI easyconfigs have been archived

@branfosj branfosj mentioned this pull request Feb 10, 2024
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@branfosj branfosj added this to the 5.0 milestone Feb 10, 2024
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branfosj commented Feb 10, 2024

Test report by @branfosj

Overview of tested easyconfigs (in order)

Build succeeded for 3 out of 4 (1 easyconfigs in total)
bear-pg0105u03b - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/b4a4801abcb9dcf86f839862d3d498c5 for a full test report.

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bartoldeman commented Feb 12, 2024

Seems to fail on an unrelated issue:

== 2024-02-10 10:50:34,327 build_log.py:171 ERROR EasyBuild encountered an error (at easybuild/src/easybuild-framework/easybuild/base/exceptions.py:126 in __init__): `/rds/projects/2017/branfosj-rse/easybuild/EL8-ice/software/Python/3.9.6-GCCcore-11.2.0/bin/python -m pip check` failed:
qcengine 0.26.0 requires pyyaml, which is not installed.

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branfosj commented Feb 12, 2024

Checking the current install on generoso gives the same:

$ pip check
qcengine 0.26.0 requires pyyaml, which is not installed.

So, this means that pip check was not enabled before and is now. This is showing up an issue with the original easyconfig. I'll sort out a fix for it.

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branfosj commented Feb 12, 2024

Updated easyconfig in easybuilders/easybuild-easyconfigs#19836

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ok with the updated easyconfig now

@bartoldeman bartoldeman merged commit adf68c3 into easybuilders:5.0.x Feb 29, 2024
@branfosj branfosj deleted the 20240210100314_new_pr_psi branch February 29, 2024 16:21
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