enhance Amber easyblock for AmberTools #2618
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Co-authored-by: Sam Moors <[email protected]>
easybuild/easyblocks/a/amber.py
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| # Run the tests located in the build directory, only for Amber. Tests fail when building only AmberTools | ||
| if self.cfg['runtest'] and self.name == 'Amber': |
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do all tests fail with AmberTools, or only some?
if not all tests fail, I think it's still useful to run them in combination with EB option --ignore-test-failure.
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I did not try to untangle the tests, but not all executables from Amber get created, and the tests assume that they are there.
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See #2604 (and easybuilders/easybuild-easyconfigs#14028) - it is trying to run the Amber test suite and not the AmberTools test suite. There were still some failures with the AmberTool test suite and I've not had the chance to investigate further.
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Yeah, we're doing the runtest part wrong. I think I have the correct stuff in my test-.eb but I got sidetracked and haven't had time to go back and revisit.
It should not matter if we build Amber or AmberTools the test part (CMake and old style) is written so that it only tests what is actually built, if we call it correctly. I checked with the devs on that.
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@akesandgren did you hear back from the Amber devs yet?
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They basically said what I said above, The CMake part should do the right thing when asked to run make test.
But I haven't had time to revisit this on my side...
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This still fails as of today. Can't build AmberTools without disabling tests.
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PR #2720 addresses some of the same points as this PR, but not all of them. In particular, it does not disable tests for AmberTools, and so the build of Ambertools fails |
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PR #2781 makes sure the tests are run the correct way and should eliminate that problem. |
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@mboisson Can you sync this PR with current |
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Done |
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The NetCDF-Fortran problem is solved with AmberTools-20_cmake-locate-netcdf.patch but doing it directly in the easyblock might be beneficial. Thoughts on the above two @mboisson ? (And the testing is finally solved with the latest easyblock+easyconfigs+patches, apart from a few remaining test failures) |
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Mmm, I don't know. Patches have to be maintained from version to version. If there are configure flags that allow us to do the same work, I would rather not maintain patches but use those options. |
This PR allows a few tings
usempi(to get serial compilers for serial code) and enable MPI through the CMake option, it fails to build.4) Disable tests when building AmberTools, as not all the binaries are included.