don't depend on ScaFaCos in LAMMPS easyconfigs when building on Arm + add patch to disable failing test on Arm due to bug in kim-api by laraPPr · Pull Request #25133 · easybuilders/easybuild-easyconfigs

laraPPr · 2026-01-23T11:57:05Z

(created using eb --new-pr)

add patch to recent LAMMPS easyconfigs to ensure that system Python packages are used and not updated in Python virtual environment #25127

laraPPr · 2026-01-23T12:07:57Z

@boegelbot please test @ jsc-zen3 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb"

laraPPr · 2026-01-23T12:09:09Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb "

boegelbot · 2026-01-23T12:10:08Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25133 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb " EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25133 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9471

Test results coming soon (I hope)...

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laraPPr · 2026-01-23T13:26:52Z

Test report by @laraPPr
FAILED
Build succeeded for 2 out of 4 (total: 1 hour 7 mins 53 secs) (4 easyconfigs in total)
node3595.doduo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/f8aafa3668bdb7e773481da3e1105b66 for a full test report.

boegelbot · 2026-01-24T00:28:07Z

Test report by @boegelbot
FAILED
Build succeeded for 2 out of 3 (total: 3 hours 55 mins 8 secs) (3 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.44.01, Python 3.9.23
See https://gist.github.com/boegelbot/4543591eb762c2776d93db24ac8c75a8 for a full test report.

…asyconfigs into 20260123125659_new_pr_LAMMPS22Jul2025

laraPPr · 2026-01-27T15:38:31Z

@boegelbot please test @ jsc-zen3 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb"

boegelbot · 2026-01-27T15:40:08Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25133 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25133 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9500

Test results coming soon (I hope)...

Details

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laraPPr · 2026-01-27T16:45:53Z

Test report by @laraPPr
SUCCESS
Build succeeded for 3 out of 3 (total: 2 hours 1 min 57 secs) (3 easyconfigs in total)
node4303.litleo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/laraPPr/e8e33a90581dce34bc1f8f1f0cff41e5 for a full test report.

laraPPr · 2026-01-27T16:46:27Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb "

boegelbot · 2026-01-27T16:50:08Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25133 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb " EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25133 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9502

Test results coming soon (I hope)...

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boegelbot · 2026-01-27T17:52:14Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 2 hours 11 mins 38 secs) (4 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.23
See https://gist.github.com/boegelbot/c055116a35c1b77443a6d996d55b744a for a full test report.

laraPPr · 2026-01-28T14:13:51Z

@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb"

boegelbot · 2026-01-28T14:20:08Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25133 EB_ARGS="LAMMPS-22Jul2025-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-29Aug2024_update2-foss-2023b-kokkos-CUDA-12.4.0.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos-CUDA-12.6.0.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25133 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9522

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
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boegel · 2026-01-29T09:25:55Z

GPU node is busy currently chewing on PyTorch.

I've canceled job 9522 to avoid duplicate test for this PR, job 9502 should come back with a result soonish for this PR...

laraPPr · 2026-01-29T13:56:25Z

Test report by @laraPPr
SUCCESS
Build succeeded for 4 out of 4 (total: 1 hour 7 mins 9 secs) (4 easyconfigs in total)
node3624.doduo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/360b7809700cb33369472c58f4094f59 for a full test report.

boegelbot · 2026-01-30T05:30:13Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (total: 3 hours 58 mins 14 secs) (3 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.44.01, Python 3.9.23
See https://gist.github.com/boegelbot/c4cda1bac2c00e6c954a61189a0d161b for a full test report.

laraPPr · 2026-02-06T17:07:10Z

Test report by @laraPPr
SUCCESS
Build succeeded for 4 out of 4 (total: 1 hour 16 mins 29 secs) (4 easyconfigs in total)
node3507.doduo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/680d0631b8f0ba46f70329ceac3ab331 for a full test report.

laraPPr · 2026-02-06T17:36:39Z

Test report by @laraPPr
SUCCESS
Build succeeded for 3 out of 3 (total: 1 hour 58 mins 44 secs) (3 easyconfigs in total)
node4308.litleo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/laraPPr/19810b678ac36fae2cae173b4de21d89 for a full test report.

update comments Co-authored-by: Loris Ercole <[email protected]>

laraPPr · 2026-02-26T12:48:24Z

Test report by @laraPPr SUCCESS Build succeeded for 4 out of 4 (total: 1 hour 19 mins 11 secs) (4 easyconfigs in total) aarch64-neoverse-n1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_n1), Python 3.13.4 See https://gist.github.com/laraPPr/9c853635347585f3519badbb00751605 for a full test report.

@boegel was still seeing failures when he was testing it on ARM but the ones I rebuild yesterday passed with the kim-api patch.

boegel · 2026-02-27T16:57:51Z

Test report by @boegel
FAILED
Build succeeded for 0 out of 2 (total: 3 hours 42 mins 26 secs) (2 easyconfigs in total)
aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.6.8
See https://gist.github.com/boegel/cd9bbc7d6656c37709ec63777bf6d079 for a full test report.

laraPPr · 2026-03-02T08:35:13Z

The problem that @boegel is hitting is on neoverse-v1 while it is now ok for neoverse-n1. I'll investigate the problem on the other ARM target.

boegel · 2026-03-16T11:01:00Z

Test report by @boegel FAILED Build succeeded for 0 out of 2 (total: 3 hours 42 mins 26 secs) (2 easyconfigs in total) aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.6.8 See https://gist.github.com/boegel/cd9bbc7d6656c37709ec63777bf6d079 for a full test report.

The following tests FAILED:
	 45 - KimCommands (Subprocess aborted)
	478 - FixTimestep:deform_tri (Failed)
	533 - FixTimestep:rigid_nvt (Failed)
Errors while running CTest

failing KimCommands is because I didn't rebuild kim_api

433/545 Test #478: FixTimestep:deform_tri ........................***Failed    1.22 sec
No PMIx server was reachable, but a PMI1/2 was detected.
If srun is being used to launch application,  16 singletons will be started.
[==========] Running 2 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 2 tests from FixTimestep
[ RUN      ] FixTimestep.plain
/tmp/boegel/LAMMPS/29Aug2024_update2/foss-2024a-kokkos/lammps-stable_29Aug2024_update2/unittest/force-styles/test_main.cpp:98: Failure
Expected: (err) <= (epsilon)
  Actual: 1.218982305409077e-12 vs 4.9999999999999999e-13
Google Test trace:
/tmp/boegel/LAMMPS/29Aug2024_update2/foss-2024a-kokkos/lammps-stable_29Aug2024_update2/unittest/force-styles/test_main.cpp:90: EXPECT_VELOCITIES: run_vel (normal run, verlet)
[  FAILED  ] FixTimestep.plain (13 ms)

487/545 Test #533: FixTimestep:rigid_nvt .........................***Failed    1.22 sec
No PMIx server was reachable, but a PMI1/2 was detected.
If srun is being used to launch application,  16 singletons will be started.
[==========] Running 2 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 2 tests from FixTimestep
[ RUN      ] FixTimestep.plain
[       OK ] FixTimestep.plain (6 ms)
[ RUN      ] FixTimestep.omp
/tmp/boegel/LAMMPS/29Aug2024_update2/foss-2024a-kokkos/lammps-stable_29Aug2024_update2/unittest/force-styles/test_main.cpp:97: Failure
Expected: (err) <= (epsilon)
  Actual: 1.0180329381098362e-12 vs 9.9999999999999998e-13
Google Test trace:
/tmp/boegel/LAMMPS/29Aug2024_update2/foss-2024a-kokkos/lammps-stable_29Aug2024_update2/unittest/force-styles/test_main.cpp:90: EXPECT_VELOCITIES: run_vel (normal run, verlet)
[  FAILED  ] FixTimestep.omp (9 ms)
[----------] 2 tests from FixTimestep (15 ms total)

[----------] Global test environment tear-down
[==========] 2 tests from 1 test suite ran. (15 ms total)
[  PASSED  ] 1 test.
[  FAILED  ] 1 test, listed below:
[  FAILED  ] FixTimestep.omp

 1 FAILED TEST

edit: we may need to introduce this to ensure sufficient floating-point accuracy:

toolchainopts = {'strict': True}

Maybe only when building for Arm?

if ARCH == 'aarch64':
    toolchainopts['strict'] = True

Or in the LAMMPS easyblock more fine-grained, only on Arm CPUs that support SVE

boegel · 2026-03-16T15:55:12Z

Quick update from my side: same problem with FixTimestep tests when strict toolchain option is enabled...

lorisercole · 2026-03-16T16:22:37Z

yeah I'm not too surprised, those thresholds are very tight. For many tests they were already increased upstream to make them pass on ARM, but some might have slipped through... they are very small differences.
So I suggest we make a patch, like we did in #23719

laraPPr · 2026-03-17T14:57:29Z

Test report by @laraPPr
FAILED
Build succeeded for 1 out of 2 (total: 59 mins 22 secs) (2 easyconfigs in total)
aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.13.4
See https://gist.github.com/laraPPr/574fab882e60418ab13bb55596e40b51 for a full test report.

…asyconfigs into 20260123125659_new_pr_LAMMPS22Jul2025

laraPPr · 2026-03-17T15:05:45Z

@ocaisa @boegel it now passed for the version that we want to get in EESSI with the patch to have it also pass for the older version. I'll have to update LAMMPS-29Aug2024_unittest_fix.patch.

laraPPr · 2026-03-17T15:29:46Z

Added a patch for 29Aug2024_update2 as well

laraPPr · 2026-03-17T15:57:45Z

Test report by @laraPPr
SUCCESS
Build succeeded for 1 out of 1 (total: 29 mins 55 secs) (1 easyconfigs in total)
aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.13.4
See https://gist.github.com/laraPPr/a66f8ddd25b3b7838fa439798afdfa17 for a full test report.

laraPPr · 2026-03-18T11:16:38Z

Test report by @laraPPr
SUCCESS
Build succeeded for 2 out of 2 (total: 1 hour 5 mins 31 secs) (2 easyconfigs in total)
aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.13.4
See https://gist.github.com/laraPPr/398add4f04ccc74ad2eb50c079465017 for a full test report.

laraPPr · 2026-03-18T11:21:45Z

@boegelbot please test @ jsc-zen3 EB_ARGS="kim-api-2.4.1-intel-compilers-2025.2.0.eb kim-api-2.4.1-GCC-14.3.0.eb kim-api-2.4.1-GCC-13.3.0.eb LAMMPS-22Jul2025-foss-2024a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb"

boegelbot · 2026-03-18T11:30:09Z

@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25133 EB_ARGS="kim-api-2.4.1-intel-compilers-2025.2.0.eb kim-api-2.4.1-GCC-14.3.0.eb kim-api-2.4.1-GCC-13.3.0.eb LAMMPS-22Jul2025-foss-2024a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024_update2-foss-2024a-kokkos.eb" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25133 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 10045

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
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ocaisa

LGTM

boegelbot · 2026-03-18T13:51:44Z

Test report by @boegelbot
SUCCESS
Build succeeded for 7 out of 7 (total: 2 hours 18 mins 55 secs) (7 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.25
See https://gist.github.com/boegelbot/d3572b782f3cec0cfcf8678f991f4803 for a full test report.

ocaisa · 2026-03-18T13:57:12Z

Going in, thanks for seeing it through @laraPPr @lorisercole !

Remove ScaFaCos from LAMMPS dependencies when building on ARM

8b2f9b0

github-actions Bot added 2023a 2023b 2024a issues & PRs related to 2024a common toolchains change labels Jan 23, 2026

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

0fb7d96

…asyconfigs into 20260123125659_new_pr_LAMMPS22Jul2025

laraPPr added 2 commits February 6, 2026 15:48

add patch to disable test that reveals kim-api bug

ddc0dde

make CI happy

e35a385

lorisercole suggested changes Feb 11, 2026

View reviewed changes

Apply suggestions from code review

b3529d4

update comments Co-authored-by: Loris Ercole <[email protected]>

boegel self-requested a review February 16, 2026 08:42

boegel changed the title ~~Remove ScaFaCos from LAMMPS dependencies when building on ARM~~ don't depend on ScaFaCos in LAMMPS easyconfigs when building on Arm + add patch to disable failing test on Arm due to bug in kim-api Feb 16, 2026

laraPPr mentioned this pull request Mar 12, 2026

LAMMPS EESSI module does not use GPU on MN5-ACC EESSI/software-layer#1449

Open

boegel mentioned this pull request Mar 16, 2026

{2025.06}[2024a] LAMMPS v22Jul2025 EESSI/software-layer#1335

Merged

ocaisa mentioned this pull request Mar 17, 2026

Failing unit test unittest/force-styles/tests/fix-timestep-deform_tri.yaml on Arm with SVE lammps/lammps#4919

Closed

add patch for unittest on ARM with SVE

e3ac710

laraPPr commented Mar 17, 2026

View reviewed changes

Comment thread easybuild/easyconfigs/l/LAMMPS/LAMMPS-22Jul2025-foss-2024a-kokkos.eb Outdated

fix failing checksum

a37a145

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

a1baff2

…asyconfigs into 20260123125659_new_pr_LAMMPS22Jul2025

add patch for unittest on ARM with SVE

e511786

Change the tolerance to what was sugested by LAMMPS maintainers

c484c12

ocaisa approved these changes Mar 18, 2026

View reviewed changes

ocaisa merged commit 26461fd into easybuilders:develop Mar 18, 2026
6 checks passed

boegel added bug fix and removed change labels Mar 25, 2026

boegel mentioned this pull request Apr 2, 2026

rebuild LAMMPS/22Jul2025-foss-2024a-kokkos for sapphirerapids EESSI/software-layer#1460

Open

boegel added this to the next release (5.3.0) milestone Apr 9, 2026

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laraPPr commented Mar 2, 2026

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boegel commented Mar 16, 2026

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lorisercole commented Mar 16, 2026

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laraPPr commented Mar 17, 2026

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laraPPr commented Mar 17, 2026

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laraPPr commented Mar 17, 2026

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laraPPr commented Mar 17, 2026

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laraPPr commented Mar 18, 2026

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laraPPr commented Mar 18, 2026

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boegelbot commented Mar 18, 2026

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boegelbot commented Mar 18, 2026

laraPPr commented Jan 23, 2026 •

edited by boegel

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boegel commented Mar 16, 2026 •

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