generate version from the source files for LAMMPS when using `software-commit` #3485

laraPPr · 2024-10-14T14:12:36Z

Please do not merge this one untill these two are merged I will update the easyBlock when the others get merged. The new additions is so that LAMMPS can be used with --software-commit for https://github.com/EESSI/dev.eessi.io-example.

disable CPU-specific optimizations for generic builds (by using a custom processor_arch) in LAMMPS easyblock #3484
update Kokkos CPU mapping for LAMMPS >= 2Aug2023 to use icx on Intel Icelake systems #3321

Currently --module-only does not work when the correct version is not specified. [RESOLVED]

laraPPr · 2025-01-30T16:16:26Z

This pr has been test in the dev.eessi.io-example repository (EESSI/dev.eessi.io-example#8) and is also used to set up the following github action laraPPr/lammps#3.

easybuild/easyblocks/l/lammps.py

laraPPr · 2025-01-31T09:19:34Z

By merging with develop I now get the following error when testing

ERROR: Failed to import easyblock easybuild.easyblocks.generic.easyblock_specific from /tmp/eb-w0y1rq44/included-easyblocks-5iev4nma/easybuild/easyblocks/generic: no module named 'test.easyblocks'

laraPPr · 2025-01-31T23:02:23Z

The error about the test.easyblocks is not happening anymore with the last commit.

--module-only is now also working when the when the correct version is not specified and the EasyBlock infers it from the src/version.h file.

The LICENSE file is now also copied to the installdir.

Also tested the last commit in a github action see https://github.com/laraPPr/lammps/actions/runs/13077882201/job/36494374056.

easybuild/easyblocks/l/lammps.py

Co-authored-by: ocaisa <[email protected]>

boegel · 2025-02-04T14:11:03Z

@boegelbot please test @ jsc-zen3-a100
EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb"

boegelbot · 2025-02-04T14:13:09Z

@boegel: 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=3485 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3485 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 5660

Test results coming soon (I hope)...

- notification for comment with ID 2634085430 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-02-04T15:03:15Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb

Build succeeded for 2 out of 2 (2 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/65f8c9e6ef094b43780f1bbc3f406705 for a full test report.

boegel

@laraPPr I've made some suggestions for improvements, mostly code cleanup.

I'll apply them and re-test myself so we can get this merged ASAP...

easybuild/easyblocks/l/lammps.py

… installation isn't broken without them

boegel · 2025-05-24T09:05:39Z

@boegelbot please test @ jsc-zen3
EB_ARGS="LAMMPS-23Jun2022-foss-2022a-kokkos.eb LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb"
CORE_CNT=16

boegel

lgtm

boegelbot · 2025-05-24T09:13:08Z

@boegel: 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=3485 EB_ARGS="LAMMPS-23Jun2022-foss-2022a-kokkos.eb LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-29Aug2024-foss-2023b-kokkos.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3485 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6480

Test results coming soon (I hope)...

- notification for comment with ID 2906662107 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

…test for translate_lammps_version function

boegel · 2025-05-24T09:25:03Z

@boegelbot please test @ jsc-zen3-a100
EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb"
CORE_CNT=16

boegelbot · 2025-05-24T09:33:09Z

@boegel: 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=3485 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb" EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3485 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6481

Test results coming soon (I hope)...

- notification for comment with ID 2906694484 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2025-05-24T09:49:05Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-29Aug2024-foss-2023b-kokkos.eb
SUCCESS kim-api-2.3.0-GCC-11.3.0.eb
SUCCESS LAMMPS-23Jun2022-foss-2022a-kokkos.eb

Build succeeded for 4 out of 4 (3 easyconfigs in total)
jsczen3c3.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/f06f1b05ac3e30547d7d503f573587da for a full test report.

boegelbot · 2025-05-24T10:33:20Z

Test report by @boegelbot

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb
FAIL (build issue) LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb (partial log available at https://gist.github.com/boegelbot/6f4d61fee6ec4979b16f7c040aa2a9e4)

Build succeeded for 1 out of 2 (2 easyconfigs in total)
jsczen3c4.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/95fd940f0de592190022afa6a1d2de7c for a full test report.

boegel · 2025-05-24T11:20:35Z

Hmm, not sure what's making the build fail for LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb, but pretty sure it has nothing to do with the changes made in this PR:

/project/def-maintainers/boegelbot/rocky9/zen3/software/binutils/2.40-GCCcore-12.3.0/bin/ld: warning: libcuda.so.1, needed by liblammps.so.0, not found (try using -rpath or -rpath-link)
/project/def-maintainers/boegelbot/rocky9/zen3/software/binutils/2.40-GCCcore-12.3.0/bin/ld: liblammps.so.0: undefined reference to `cuStreamGetCtx'
/project/def-maintainers/boegelbot/rocky9/zen3/software/binutils/2.40-GCCcore-12.3.0/bin/ld: liblammps.so.0: undefined reference to `cuCtxPushCurrent_v2'
/project/def-maintainers/boegelbot/rocky9/zen3/software/binutils/2.40-GCCcore-12.3.0/bin/ld: liblammps.so.0: undefined reference to `cuCtxGetDevice'
collect2: error: ld returned 1 exit status
make[2]: *** [CMakeFiles/lmp.dir/build.make:105: lmp] Error 1

boegel · 2025-05-24T13:05:29Z

Test report by @boegel

Overview of tested easyconfigs (in order)

SUCCESS LAMMPS-23Jun2022-foss-2022a-kokkos.eb
SUCCESS LAMMPS-29Aug2024-foss-2023b-kokkos.eb
SUCCESS LAMMPS-29Aug2024_update2-foss-2023a-kokkos.eb
SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

Build succeeded for 4 out of 4 (4 easyconfigs in total)
node3502.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.18
See https://gist.github.com/boegel/6df7b1d86c4917a5152d522b6c0de1b9 for a full test report.

requested changes made

lara added 7 commits October 14, 2024 15:44

generate version from the source files for using software-commit

5989313

generate version from the source files for using software-commit

c91686b

generate version from the source files for using software-commit

4beab69

generate version from the source files for using software-commit

ab990fb

generate version from the source files for using software-commit

bdf7024

generate version from the source files for using software-commit

787b080

fix exception

c60c7c8

laraPPr added the enhancement label Oct 14, 2024

fix re.split by space

3d295a9

resolve merge conflict

55dc794

laraPPr changed the title ~~generate version from the source files when using software-commit~~ LAMMPS: generate version from the source files when using software-commit Jan 30, 2025

ocaisa reviewed Jan 30, 2025

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easybuild/easyblocks/l/lammps.py Show resolved Hide resolved

laraPPr mentioned this pull request Jan 30, 2025

Try to Compile LAMMPS with OBMD plugin in github action laraPPr/lammps#3

Open

lara added 2 commits January 31, 2025 18:32

Fix using --module-only when using different software-commit

1b45d17

make CI happy

ac72ee8

ocaisa previously requested changes Feb 3, 2025

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easybuild/easyblocks/l/lammps.py Outdated Show resolved Hide resolved

easybuild/easyblocks/l/lammps.py Outdated Show resolved Hide resolved

easybuild/easyblocks/l/lammps.py Outdated Show resolved Hide resolved

laraPPr and others added 4 commits February 3, 2025 12:04

Update easybuild/easyblocks/l/lammps.py

2cf92b6

Co-authored-by: ocaisa <[email protected]>

Update easybuild/easyblocks/l/lammps.py

66f5f23

Co-authored-by: ocaisa <[email protected]>

Update easybuild/easyblocks/l/lammps.py

c76d006

Co-authored-by: ocaisa <[email protected]>

Update easybuild/easyblocks/l/lammps.py

3725813

Co-authored-by: ocaisa <[email protected]>

boegel requested changes Feb 5, 2025

View reviewed changes

small tweaks to LAMMPS easyblock, mostly code cleanup

fcd111e

laraPPr mentioned this pull request Feb 5, 2025

add support for neoverse_n1 instances of Azure (cortex-a72) to LAMMPs easyblock #3580

Merged

1 task

boegel mentioned this pull request Feb 7, 2025

allow installing from commit for LAMMPS #3582

Merged

remove version from lammpsdir

1c0d6e2

smoors mentioned this pull request Feb 8, 2025

{chem}[foss/2023a] LAMMPS v28Oct2024 w/ kokkos CUDA 12.1.1 easybuilders/easybuild-easyconfigs#22268

Merged

lara and others added 11 commits February 11, 2025 16:03

Merge branch 'develop' into LAMMPS

5049fa7

fix --sanity-check-only

3ac58fd

make the hound happy

9f3996a

make the hound even happier

292c98c

Merge branch 'easybuilders:develop' into LAMMPS

4ca2f03

Merge branch 'develop' into LAMMPS

5f7bf0f

tweak translate_lammps_version

79ac0db

fix check whether cur_version is set in LAMMPS sanity check step

400e534

remove duplicate extra_options in LAMMPS easyblock

5290d43

don't check for LICENSE + version.h in sanity check for LAMMPS, since…

e92475b

… installation isn't broken without them

fix prepare step in LAMMPS easyblock

9448184

boegel self-assigned this May 24, 2025

boegel previously approved these changes May 24, 2025

View reviewed changes

remove duplicate update_kokkos_cpu_mapping in LAMMPS easyblock + add …

4a26691

…test for translate_lammps_version function

boegel dismissed their stale review via 4a26691 May 24, 2025 09:20

boegel added this to the next release (5.1.0) milestone May 24, 2025

boegel approved these changes May 24, 2025

View reviewed changes

boegel merged commit 922a8c3 into easybuilders:develop May 24, 2025
17 checks passed

boegel changed the title ~~LAMMPS: generate version from the source files when using software-commit~~ generate version from the source files for LAMMPS when using software-commit May 26, 2025

generate version from the source files for LAMMPS when using software-commit #3485

generate version from the source files for LAMMPS when using software-commit #3485

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Overview of tested easyconfigs (in order)

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generate version from the source files for LAMMPS when using `software-commit` #3485

generate version from the source files for LAMMPS when using `software-commit` #3485

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