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replace run_cmd with run_shell_cmd in custom easyblock for Amber (amber.py) #3094

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merged 2 commits into from
Jan 29, 2024
Merged

replace run_cmd with run_shell_cmd in custom easyblock for Amber (amber.py) #3094

merged 2 commits into from
Jan 29, 2024

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branfosj
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@branfosj branfosj commented Jan 28, 2024 •
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(created using eb --new-pr)

  • EB_Amber used in AmberTools
  • No use of EB_Amber in blocks

@branfosj branfosj added this to the 5.0 milestone Jan 28, 2024
@branfosj branfosj changed the title replace run_cmd with run_shell_cmd in amber.py replace run_cmd with run_shell_cmd in amber.py Jan 28, 2024
@branfosj branfosj mentioned this pull request Jan 28, 2024
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Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS Amber-22.0-foss-2021b-AmberTools-22.3-CUDA-11.4.1.eb
  • SUCCESS Amber-22.4-foss-2022a-AmberTools-22.5-CUDA-11.7.0.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
bear-pg0103u01a.bear.cluster - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz (icelake), 1 x NVIDIA NVIDIA A100-PCIE-40GB, 520.61.05, Python 3.6.8
See https://gist.github.com/branfosj/2c6059014b58a489cdb86dfb2384ecb9 for a full test report.

@branfosj branfosj changed the title replace run_cmd with run_shell_cmd in amber.py replace run_cmd with run_shell_cmd in custom easyblock for ADF (amber.py) Jan 29, 2024
@branfosj branfosj changed the title replace run_cmd with run_shell_cmd in custom easyblock for ADF (amber.py) replace run_cmd with run_shell_cmd in custom easyblock for Amber (amber.py) Jan 29, 2024
boegel
boegel approved these changes Jan 29, 2024
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lgtm

@boegel boegel merged commit 6bd2886 into easybuilders:5.0.x Jan 29, 2024
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@branfosj branfosj deleted the 20240128141342_new_pr_amber branch January 29, 2024 11:05
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Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS Amber-22.0-foss-2021b-AmberTools-22.3.eb
  • SUCCESS AmberTools-21-intel-2021b.eb
  • SUCCESS netCDF-Fortran-4.5.3-gompi-2020b.eb
  • SUCCESS PnetCDF-1.12.2-gompi-2020b.eb
  • SUCCESS Amber-20.11-foss-2020b-AmberTools-21.3.eb

Build succeeded for 5 out of 5 (3 easyconfigs in total)
bear-pg0105u03a - 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/0962ad06e74e4f63a89b0157da3f72f8 for a full test report.

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@boegel boegel boegel approved these changes

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change EasyBuild-5.0 EasyBuild 5.0
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