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

[laraPPr]

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]

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.

[laraPPr]

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]

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.

[boegel]

@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]

@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)...

Details

- 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]

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...

[boegel]

@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]

@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)...

Details

- 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).

[boegel]

@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]

@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)...

Details

- 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]

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]

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]

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]

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