{chem}[fosscuda/2020b] LAMMPS-29Sep with CUDA (via kokkos)

[rarensu]

Being a "newer" LAMMPS, this depends on the updated EasyBlock in-progress.
Update LAMMPS easyblock for LAMMPS/29Oct20 #2213.
When I built this myself, I edited the custom easyblock to enable Ampere sm_86. It looks like y'all were going to do that anyways.

[boegelbot]

@rarensu: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/1499754439
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 "test/easyconfigs/easyconfigs.py", line 296, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: archspec/0.1.0-fosscuda-2020b-Python-3.8.6 (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 "test/easyconfigs/easyconfigs.py", line 283, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: archspec/0.1.0-fosscuda-2020b-Python-3.8.6 (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 757, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "test/easyconfigs/easyconfigs.py", line 254, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 206, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: archspec/0.1.0-fosscuda-2020b-Python-3.8.6 (no easyconfig file or existing module found)'

======================================================================
FAIL: 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 867, in test_pr_sha256_checksums
    self.assertTrue(len(checksum_issues) == 0, "No checksum issues:\n%s" % '\n'.join(checksum_issues))
AssertionError: No checksum issues:
Checksums missing for one or more sources/patches in LAMMPS-29Sep2021-fosscuda-2020b-kokkos.eb: found 2 sources + 0 patches vs 0 checksums

======================================================================
FAIL: test_style_conformance (test.easyconfigs.styletests.StyleTest)
Check the easyconfigs for style
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/styletests.py", line 57, in test_style_conformance
    self.assertEqual(result, 0, "Found code style errors (and/or warnings): %s" % result)
AssertionError: Found code style errors (and/or warnings): 12

----------------------------------------------------------------------
Ran 13677 tests in 615.268s

FAILED (failures=2, errors=3)
ERROR: Not all tests were successful

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[ocaisa]

@rarensu I assume you're probably not going to come back to this since we have the latest stable LAMMPS in #15876 and #15877 and a "competitor" PR for LAMMPS with this version and toolchain in #14653. If so, can you please close this? Thanks!

[branfosj]

As this PR is WIP or draft and has not been updated in over a year I have closed it. If you work on this again then please reopen the PR.