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also install OpenCOSMORS for ORCA versions >= 6.0#3726

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jfgrimm merged 2 commits intoeasybuilders:developfrom
sven-hansen:20250522140011_new_pr_orca
May 27, 2025
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also install OpenCOSMORS for ORCA versions >= 6.0#3726
jfgrimm merged 2 commits intoeasybuilders:developfrom
sven-hansen:20250522140011_new_pr_orca

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(created using eb --new-pr)
Since 6.0, ORCA ships an additional binary for COSMO-RS support that is not copied by the current easyblock. Solves #3479

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Test report by @sven-hansen

Overview of tested easyconfigs (in order)

  • SUCCESS ORCA-5.0.4-gompi-2023a.eb
  • SUCCESS ORCA-6.0.1-gompi-2023b-avx2.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
n23t0001.hpc.itc.rwth-aachen.de - Linux Rocky Linux 9.5, x86_64, Intel(R) Xeon(R) Platinum 8468 (sapphirerapids), Python 3.9.21
See https://gist.github.com/sven-hansen/a54ff722f95248fbeed5c760a2d6033e for a full test report.

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jfgrimm commented May 27, 2025

Test report by @jfgrimm

Overview of tested easyconfigs (in order)

  • SUCCESS ORCA-5.0.4-gompi-2023a.eb
  • SUCCESS ORCA-6.0.1-gompi-2023a-avx2.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
node026.viking2.yor.alces.network - Linux Rocky Linux 8.9, x86_64, AMD EPYC 7643 48-Core Processor, Python 3.6.8
See https://gist.github.com/jfgrimm/1d629ee29141b9487c4d656d0d040573 for a full test report.

@jfgrimm jfgrimm added this to the release after 5.1.0 milestone May 27, 2025
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lgtm

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jfgrimm commented May 27, 2025

Going in, thanks @sven-hansen!

@jfgrimm jfgrimm merged commit a48da55 into easybuilders:develop May 27, 2025
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@boegel boegel changed the title Ensure OpenCOSMORS is installed for ORCA 6 update ORCA easyblock to also install OpenCOSMORS for ORCA versions >= 6.0 Jul 4, 2025
@boegel boegel changed the title update ORCA easyblock to also install OpenCOSMORS for ORCA versions >= 6.0 also install OpenCOSMORS for ORCA versions >= 6.0 Jul 4, 2025
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2 participants