enhance WIEN2k easyblock for recent versions + cleanup #486
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Added support for wien2k 13/14 as well as added extra configuration options for the parallel_options file.
The directory defaults to $TMPDIR if set else /tmp, if the directory doesn't exist it is created. An alternative would be to just use the same temp dir as for the calculation.
boegel
changed the title
|
Test PASSed. |
|
@wpoely86, @JensTimmerman: please review? |
| ('use_remote', [True, "Whether to remotely login to initiate the k-point parallellization calls", CUSTOM]), | ||
| ('mpi_remote', [False, "Whether to initiate MPI calls locally or remotely", CUSTOM]), | ||
| ('wien_granularity', [True, "Granularity for parallel execution (see manual)", CUSTOM]), | ||
| ('taskset', ['no', "Specifies an optional command for binding a process to a specific core", CUSTOM]), |
|
Looks fine |
|
Test PASSed. |
|
@wpoely86: remark fixed, please check again since I did some cleanup changes w.r.t. patching |
|
Looks fine? |
|
Test PASSed. |
|
Test PASSed. |
This was referenced Oct 9, 2014
Conflicts: easybuild/easyblocks/w/wien2k.py
|
Refer to this link for build results (access rights to CI server needed): |
|
Refer to this link for build results (access rights to CI server needed): |
|
Tested with easyconfigs in easybuilders/easybuild-easyconfigs#1130 (see https://gist.github.com/98d5c5192327aefc2e1a, looking great now. Thanks for initiating this @MichaelSluydts! |
boegel
added a commit
that referenced
this pull request
Apr 9, 2015
enhance WIEN2k easyblock for recent versions + cleanup
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This builds on top of #479 by @MichaelSluydts