Create MPI wrapper module#97
Merged
danielhollas merged 2 commits intomasterfrom Mar 30, 2022
Merged
Conversation
danielhollas
added
the
refactor
danielhollas
commented
Mar 29, 2022
| openmpi_build: | ||
| name: OpenMPI build | ||
| runs-on: ubuntu-18.04 | ||
| timeout-minutes: 30 |
Contributor
Author
There was a problem hiding this comment.
I noticed lately that sometimes the OpenMPI job in Github Actions hangs when running the tests. I haven't been able to figure out why, since it seems to occur randomly. As a stopgap measure I add here a timeout so that we don't needlessly consume resources.
danielhollas
commented
Mar 29, 2022
| end if | ||
|
|
||
| if (en_restraint >= 1) then | ||
| call en_rest_init() |
Contributor
Author
There was a problem hiding this comment.
I noticed that this init function is called before the natom is read from the XYZ file. So I think this would fail unless natom was provided in the input file. I moved the call later in the init. It would be nice to have a test for this functionality. 😊
Codecov Report
@@ Coverage Diff @@
## master #97 +/- ##
==========================================
- Coverage 85.55% 85.24% -0.32%
==========================================
Files 41 42 +1
Lines 5780 5821 +41
==========================================
+ Hits 4945 4962 +17
- Misses 835 859 +24
|
The idea here is to centralize certain calls to MPI library in one place, with proper error handling. This should reduce the amount of '#ifdef USE_MPI' throughout the codebase. We also encapsule MPI initialization and finalization, and provide helper functions for error handling. GHA: Set timeout for OpenMPI job, which lately began intermittently hanging during e2etests.
suchanj
approved these changes
Mar 30, 2022
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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.
The idea here is to centralize certain calls to MPI library in one place, with proper error handling.
This should reduce the amount of
#ifdef USE_MPIthroughout the codebase.We also encapsule MPI initialization and finalization, and provide helper functions for error handling.