Updates to NWChem easyblock for version 6.6 etc.#834
Updates to NWChem easyblock for version 6.6 etc.#834valtandor wants to merge 48 commits intoeasybuilders:developfrom
Conversation
|
Automatic reply from Jenkins: Can I test this? |
|
@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 |
There was a problem hiding this comment.
@valtandor: this depends on easybuilders/easybuild-framework#1623, please make that clear in the PR description
There was a problem hiding this comment.
Since easybuilders/easybuild-framework#1623 was merged in log ago, I trust that is no longer necessary.
valtandor
changed the title
|
@boegel: Done. |
|
@valtandor: no, the description (the block of text below the title), not the title :) |
|
@boegel: I trust that's better. |
|
@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
changed the title
easybuild/easyblocks/n/nwchem.py
Outdated
There was a problem hiding this comment.
@valtandor: I am not sure about this one. How would it affect the existing NWChem configs?
|
SUCCESS NWChem-6.1.1-goolf-1.4.10-2012-06-27-Python-2.7.3.eb |
|
@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']: |
There was a problem hiding this comment.
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) |
There was a problem hiding this comment.
line too long (127 > 120 characters)
| 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)) |
There was a problem hiding this comment.
line too long (136 > 120 characters)
6 participants
Required by easybuilders/easybuild-easyconfigs#2512. Depends on easybuilders/easybuild-framework#1623.