{bio}[foss/2023a] EvoDiff v1.1.0 w/ CUDA 12.1.1

[smoors]

(created using eb --new-pr)

depends on:

• {bio,chem}[foss/2023a] ESM-2 v2.0.0, topaz v0.2.5.20231120 w/ CUDA 12.1.1 #19667
• {ai}[foss/2023a] PyTorch v2.1.2 w/ CUDA 12.1.1 #19666
• {bio}[foss/2023a] MDAnalysis v2.7.0 #20199

[boegelbot]

@smoors: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/7971425104
Output from first failing test suite run:

ERROR: test_conflicts (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether any conflicts occur in software dependency graphs.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 330, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 282, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 214, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 463, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 326, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
easybuild.tools.build_log.EasyBuildError: 'Missing dependencies: PyTorch/2.1.2-foss-2023a-CUDA-12.1.1, ESM-2/2.0.0-foss-2023a-CUDA-12.1.1 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_graph (test.easyconfigs.easyconfigs.EasyConfigTest)
Unit test that builds a full dependency graph.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 317, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 282, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 214, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 463, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 326, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
easybuild.tools.build_log.EasyBuildError: 'Missing dependencies: PyTorch/2.1.2-foss-2023a-CUDA-12.1.1, ESM-2/2.0.0-foss-2023a-CUDA-12.1.1 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 923, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 282, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 214, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 463, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/3.6.15/x64/lib/python3.6/site-packages/easybuild/tools/robot.py", line 326, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
easybuild.tools.build_log.EasyBuildError: 'Missing dependencies: PyTorch/2.1.2-foss-2023a-CUDA-12.1.1, ESM-2/2.0.0-foss-2023a-CUDA-12.1.1 (no easyconfig file or existing module found)'

----------------------------------------------------------------------
Ran 19177 tests in 962.455s

FAILED (errors=3)
ERROR: Not all tests were successful

bleep, bloop, I'm just a bot (boegelbot v20200716.01)
Please talk to my owner @boegel if you notice me acting stupid),
or submit a pull request to https://github.com/boegel/boegelbot fix the problem.

[Flamefire]

Can you split off the MDAnalysis EC into an extra PR? It is also needed in e.g. #19398

[smoors]

Can you split off the MDAnalysis EC into an extra PR? It is also needed in e.g. #19398

sure, done in #20199

[lexming]

@boegelbot please test @ jsc-zen3

[boegelbot]

@lexming: 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=19939 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_19939 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 6733

Test results coming soon (I hope)...

Details

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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
SUCCESS
Build succeeded for 1 out of 1 (1 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/b5d9b7c9a3f36e85f10bf40ca34749cf for a full test report.

[lexming]

LGTM

[lexming]

Merging, thanks @smoors !