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stop setting separate_build_dir to True in custom easyblock for GROMACS#3846

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Micket merged 1 commit intoeasybuilders:developfrom
branfosj:20250715145147_new_pr_gromacs
Jul 16, 2025
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stop setting separate_build_dir to True in custom easyblock for GROMACS#3846
Micket merged 1 commit intoeasybuilders:developfrom
branfosj:20250715145147_new_pr_gromacs

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@branfosj branfosj commented Jul 15, 2025

(created using eb --new-pr)

@branfosj branfosj added this to the release after 5.1.1 milestone Jul 15, 2025
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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.3-foss-2021a-CUDA-11.3.1.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0208u05a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 560.35.05, Python 3.6.8
See https://gist.github.com/branfosj/c8b4da533308a325941219f6ec4e5725 for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2024.4-foss-2023b-CUDA-12.4.0-PLUMED-2.9.2.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0208u05a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 560.35.05, Python 3.6.8
See https://gist.github.com/branfosj/11f904d3501741277b74d683ae4027fe for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.0-foss-2023a-20250409-constant-pH.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/de670b90e0384762dc15f622fac3aa7c for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.3-foss-2021a.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/4f550075402b51c0369cd099b1a49f54 for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.3-foss-2021a-PLUMED-2.7.2.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/cede77d5de45354abf3189c463b1602d for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.5-foss-2021b.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/e4a6bed07d932d8600a361351266f002 for a full test report.

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branfosj commented Jul 16, 2025

Test report by @branfosj

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2021.5-foss-2021b-PLUMED-2.8.0.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
bear-pg0105u03a - Linux RHEL 8.10, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/branfosj/c949b4bcaa8fe0e94414b232d043566a for a full test report.

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Micket approved these changes Jul 16, 2025
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lgtm

@Micket Micket merged commit 77e4388 into easybuilders:develop Jul 16, 2025
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@branfosj branfosj deleted the 20250715145147_new_pr_gromacs branch July 16, 2025 15:12
@boegel boegel changed the title remove default separate_build_dir = True in gromacs.py stop setting separate_build_dir to True in custom easyblock for GROMACS Jul 31, 2025
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