CP2K v2023.1-foss2022a-CUDA (for v2023 compatible cp2k easyblock)

[osbama]

Will produce a working executable for the v2023.1 release of CP2K (with GPU) when combined with the proposed cp2k easyblock. Please see the pull request for cp2k easyblock for details.

I am a newbie to easybuild. Please check carefully.

[Micket]

Requires easyblock easybuilders/easybuild-easyblocks#2918

[boegelbot]

@osbama: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/4697911620
Last 100 lines of output from first failing test suite run:

  File "test/easyconfigs/easyconfigs.py", line 272, in parsed_easyconfigs
    EasyConfigTest.parse_all_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 203, in parse_all_easyconfigs
    cls._parsed_easyconfigs.extend(process_easyconfig(spec))
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/framework/easyconfig/easyconfig.py", line 2075, in process_easyconfig
    raise EasyBuildError("Failed to process easyconfig %s: %s", spec, err.msg)
EasyBuildError: "Failed to process easyconfig /home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb: Use of 2 unknown easyconfig parameters detected in CP2K-2023.1-cuda-foss-2022a.eb: gpuver, v2023\nIf these are just local variables please rename them to start with 'local_', or try using --fix-deprecated-easyconfigs to do this automatically.\nFor more information, see https://easybuild.readthedocs.io/en/latest/Easyconfig-files-local-variables.html ."

======================================================================
ERROR: test_pr_sanity_check_paths (test.easyconfigs.easyconfigs.EasyConfigTest)
Make sure a custom sanity_check_paths value is specified for easyconfigs that use a generic easyblock.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 1138, in test_pr_sanity_check_paths
    for ec in self.changed_ecs:
  File "test/easyconfigs/easyconfigs.py", line 297, in changed_ecs
    self._get_changed_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 235, in _get_changed_easyconfigs
    for ec in self.parsed_easyconfigs:
  File "test/easyconfigs/easyconfigs.py", line 272, in parsed_easyconfigs
    EasyConfigTest.parse_all_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 203, in parse_all_easyconfigs
    cls._parsed_easyconfigs.extend(process_easyconfig(spec))
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/framework/easyconfig/easyconfig.py", line 2075, in process_easyconfig
    raise EasyBuildError("Failed to process easyconfig %s: %s", spec, err.msg)
EasyBuildError: "Failed to process easyconfig /home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb: Use of 2 unknown easyconfig parameters detected in CP2K-2023.1-cuda-foss-2022a.eb: gpuver, v2023\nIf these are just local variables please rename them to start with 'local_', or try using --fix-deprecated-easyconfigs to do this automatically.\nFor more information, see https://easybuild.readthedocs.io/en/latest/Easyconfig-files-local-variables.html ."

======================================================================
ERROR: test_pr_sha256_checksums (test.easyconfigs.easyconfigs.EasyConfigTest)
Make sure changed easyconfigs have SHA256 checksums in place.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 972, in test_pr_sha256_checksums
    for ec in self.changed_ecs:
  File "test/easyconfigs/easyconfigs.py", line 297, in changed_ecs
    self._get_changed_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 235, in _get_changed_easyconfigs
    for ec in self.parsed_easyconfigs:
  File "test/easyconfigs/easyconfigs.py", line 272, in parsed_easyconfigs
    EasyConfigTest.parse_all_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 203, in parse_all_easyconfigs
    cls._parsed_easyconfigs.extend(process_easyconfig(spec))
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/framework/easyconfig/easyconfig.py", line 2075, in process_easyconfig
    raise EasyBuildError("Failed to process easyconfig %s: %s", spec, err.msg)
EasyBuildError: "Failed to process easyconfig /home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb: Use of 2 unknown easyconfig parameters detected in CP2K-2023.1-cuda-foss-2022a.eb: gpuver, v2023\nIf these are just local variables please rename them to start with 'local_', or try using --fix-deprecated-easyconfigs to do this automatically.\nFor more information, see https://easybuild.readthedocs.io/en/latest/Easyconfig-files-local-variables.html ."

======================================================================
ERROR: test_r_libs_site_env_var (test.easyconfigs.easyconfigs.EasyConfigTest)
Make sure $R_LIBS_SITE is being updated, rather than $R_LIBS.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 905, in test_r_libs_site_env_var
    for ec in self.parsed_easyconfigs:
  File "test/easyconfigs/easyconfigs.py", line 272, in parsed_easyconfigs
    EasyConfigTest.parse_all_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 203, in parse_all_easyconfigs
    cls._parsed_easyconfigs.extend(process_easyconfig(spec))
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/framework/easyconfig/easyconfig.py", line 2075, in process_easyconfig
    raise EasyBuildError("Failed to process easyconfig %s: %s", spec, err.msg)
EasyBuildError: "Failed to process easyconfig /home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb: Use of 2 unknown easyconfig parameters detected in CP2K-2023.1-cuda-foss-2022a.eb: gpuver, v2023\nIf these are just local variables please rename them to start with 'local_', or try using --fix-deprecated-easyconfigs to do this automatically.\nFor more information, see https://easybuild.readthedocs.io/en/latest/Easyconfig-files-local-variables.html ."

======================================================================
ERROR: test_sanity_check_paths (test.easyconfigs.easyconfigs.EasyConfigTest)
Make sure specified sanity check paths adher to the requirements.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 889, in test_sanity_check_paths
    for ec in self.parsed_easyconfigs:
  File "test/easyconfigs/easyconfigs.py", line 272, in parsed_easyconfigs
    EasyConfigTest.parse_all_easyconfigs()
  File "test/easyconfigs/easyconfigs.py", line 203, in parse_all_easyconfigs
    cls._parsed_easyconfigs.extend(process_easyconfig(spec))
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/framework/easyconfig/easyconfig.py", line 2075, in process_easyconfig
    raise EasyBuildError("Failed to process easyconfig %s: %s", spec, err.msg)
EasyBuildError: "Failed to process easyconfig /home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb: Use of 2 unknown easyconfig parameters detected in CP2K-2023.1-cuda-foss-2022a.eb: gpuver, v2023\nIf these are just local variables please rename them to start with 'local_', or try using --fix-deprecated-easyconfigs to do this automatically.\nFor more information, see https://easybuild.readthedocs.io/en/latest/Easyconfig-files-local-variables.html ."

======================================================================
FAIL: test_style_conformance (test.easyconfigs.styletests.StyleTest)
Check the easyconfigs for style
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/styletests.py", line 68, in test_style_conformance
    self.assertEqual(result, 0, error_msg)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/base/testing.py", line 119, in assertEqual
    raise AssertionError("%s:\nDIFF%s:\n%s" % (msg, limit, ''.join(diff[:self.ASSERT_MAX_DIFF])))
AssertionError: There shouldn't be any code style errors (and/or warnings), found 3:
/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb:7:23: W299 trailing whitespace
/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb:28:19: E231 missing whitespace after ','
/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/easybuild/easyconfigs/c/CP2K/CP2K-2023.1-cuda-foss-2022a.eb:29:52: E231 missing whitespace after ','

: 3 != 0:
DIFF:
- 3

----------------------------------------------------------------------
Ran 16833 tests in 520.294s

FAILED (failures=1, errors=10)
ERROR: Not all tests were successful

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[boegel]

No longer relevant since 2022a toolchains are deprecated since foss/2025b was defined, see also https://docs.easybuild.io/policies/toolchains/, so closing...