Updates to NWChem easyblock for version 6.6 etc. - #834
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Automatic reply from Jenkins: Can I test this? |
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@hajgato: are you up for giving this a review before I dive in? A 🍪 for testing it too (cfr. easybuilders/easybuild-easyconfigs#2512) |
| from easybuild.tools.filetools import adjust_permissions, mkdir, write_file | ||
| from easybuild.tools.modules import get_software_libdir, get_software_root, get_software_version | ||
| from easybuild.tools.run import run_cmd | ||
| from easybuild.tools.systemtools import get_avail_core_count, get_total_memory |
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@valtandor: this depends on easybuilders/easybuild-framework#1623, please make that clear in the PR description
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Since easybuilders/easybuild-framework#1623 was merged in log ago, I trust that is no longer necessary.
valtandor
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@boegel: Done. |
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@valtandor: no, the description (the block of text below the title), not the title :) |
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@boegel: I trust that's better. |
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@valtandor: I'm nitpicking here, but if you copy-paste the link of the framework PR in the description, this PR will also pop up there (it already does now, because I included the link in a comment). Just so you know... |
valtandor
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| # Needed for our version of the Intel compilers, perhaps. | ||
| # Is there an approach that could be generalised, like consulting the output | ||
| # of mpiifort -show and processing it via a regular expression? | ||
| libmpi = "-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread" |
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@valtandor: I am not sure about this one. How would it affect the existing NWChem configs?
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SUCCESS NWChem-6.1.1-goolf-1.4.10-2012-06-27-Python-2.7.3.eb |
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@valtandor: @boegel: As I was afraid, the new libmpi line (#834 (diff)) breaks existing NWChem easyconfig(s): |
…able doesn't exist
…or an MPI executable for tests
| # run tests | ||
| for testx in tests: | ||
| cmd = "nwchem %s" % testx | ||
| if self.cfg['mpi_exe']: |
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If I remember correctly this is already defined in the respective MPI framework? @boegel ??
| if shmmax_megabytes < (mem_avail_max + 512): | ||
| mem_avail = shmmax_megabytes - 512 | ||
| self.log.warning("Found system SHMMAX of %d bytes (%d MB), less than (mem_avail_max - 512) MB" % (shmmax, shmmax_megabytes)) | ||
| self.log.warning("MAYBE_SYSVSHMEM will be set to %d MB, but memory-intensive calculations may not run" % mem_avail) |
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| shmmax_megabytes = int(float(shmmax) / 1048576.0) | ||
| if shmmax_megabytes < (mem_avail_max + 512): | ||
| mem_avail = shmmax_megabytes - 512 | ||
| self.log.warning("Found system SHMMAX of %d bytes (%d MB), less than (mem_avail_max - 512) MB" % (shmmax, shmmax_megabytes)) |
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6 participants
Required by easybuilders/easybuild-easyconfigs#2512. Depends on easybuilders/easybuild-framework#1623.