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update ORCA easyblock for version 6.1.0#3796

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smoors merged 6 commits intoeasybuilders:developfrom
sassy-crick:20250624123253_new_pr_orca
Aug 18, 2025
Merged

update ORCA easyblock for version 6.1.0#3796
smoors merged 6 commits intoeasybuilders:developfrom
sassy-crick:20250624123253_new_pr_orca

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(created using eb --new-pr)

Comment thread easybuild/easyblocks/o/orca.py Outdated
*
"""
nprocs = self.cfg.parallel
nprocs = self.cfg.get('parallel', 1)
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Suggested change
nprocs = self.cfg.get('parallel', 1)
nprocs = self.cfg.parallel

Comment thread easybuild/easyblocks/o/orca.py Outdated
Comment on lines +91 to +95
# Version 6.1.0 does not have the CompoundScripts
if LooseVersion(self.version) == LooseVersion('6.1.0'):
files_to_copy.extend(['datasets', 'lib'])
else:
files_to_copy.extend(['datasets', 'lib', (['CompoundScripts'], 'bin')])
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Suggested change
# Version 6.1.0 does not have the CompoundScripts
if LooseVersion(self.version) == LooseVersion('6.1.0'):
files_to_copy.extend(['datasets', 'lib'])
else:
files_to_copy.extend(['datasets', 'lib', (['CompoundScripts'], 'bin')])
if LooseVersion(self.version) >= LooseVersion('6.1.0'):
files_to_copy.extend(['datasets', 'lib', (['openCOSMORS'], 'bin')])
else:
files_to_copy.extend(['datasets', 'lib', (['CompoundScripts', 'openCOSMORS'], 'bin')])

Comment thread easybuild/easyblocks/o/orca.py Outdated
if LooseVersion(self.version) >= LooseVersion('6.0.0'):
if LooseVersion(self.version) >= LooseVersion('6.1.0'):
files_to_copy.extend(['datasets', 'lib', (['openCOSMORS'], 'bin')])
else:
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Here the distinction between 6.1.0, 6.0.x and 5.x is lost. There should be an elif here, checking for 6.0.x. The check for greater than 5.0.0 should be after an else as it was before.

@Micket Micket changed the title Updated to version 6.1.0 ORCA easyblock updated to version 6.1.0 Jul 1, 2025
@boegel boegel added the update label Jul 2, 2025
@boegel boegel modified the milestones: 5.1.1, release after 5.1.1 Jul 2, 2025
@boegel boegel changed the title ORCA easyblock updated to version 6.1.0 update ORCA easyblock for version 6.1.0 Jul 2, 2025
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smoors commented Aug 18, 2025

Test report by @smoors

Overview of tested easyconfigs (in order)

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

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node608.hydra.os - Linux Rocky Linux 9.5, x86_64, AMD EPYC 9384X 32-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/smoors/20129c201d849fbec44874935ba371a9 for a full test report.

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smoors commented Aug 18, 2025

Test report by @smoors

Overview of tested easyconfigs (in order)

  • SUCCESS ORCA-6.1.0-gompi-2024a-avx2.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
node608.hydra.os - Linux Rocky Linux 9.5, x86_64, AMD EPYC 9384X 32-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/smoors/dd0bb0954c028303bc9521b7963fc12a for a full test report.

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lgtm

@smoors smoors dismissed branfosj’s stale review August 18, 2025 11:38

requested changes done

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smoors commented Aug 18, 2025

Going in, thanks @sassy-crick!

@smoors smoors merged commit e14da44 into easybuilders:develop Aug 18, 2025
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@sassy-crick sassy-crick deleted the 20250624123253_new_pr_orca branch August 18, 2025 11:45
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5 participants