Numerical sanity check in quantum espresso test #174
Merged
Conversation
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
Contributor
|
@jenkins-cscs retry daint monch kesch leone |
vkarak
requested changes
Mar 5, 2018
| self.sanity_patterns = sn.assert_found( | ||
| r'convergence has been achieved', self.stdout) | ||
| property_patterns = { | ||
| 'energy': sn.extractsingle(r'! total energy =' |
Contributor
There was a problem hiding this comment.
I wouldn't use all these spaces here, but I'd replace them with \s+.
|
|
||
| self.sanity_patterns = sn.assert_found( | ||
| r'convergence has been achieved', self.stdout) | ||
| property_patterns = { |
Contributor
There was a problem hiding this comment.
I don't see the reason for defining this dictionary here. You could simply do the following:
energy = sn.extractsingle(...)And use energy directly in the sanity_patterns.
| self.sanity_patterns = sn.all([ | ||
| sn.assert_found(r'convergence has been achieved', self.stdout), | ||
| sn.assert_reference(property_patterns['energy'], -11427.08612278, | ||
| lower_thres=-1e-10, upper_thres=1e-10)]) |
Contributor
There was a problem hiding this comment.
No need to use the lower_thres and upper_thres names, since lower thresholds are always negative and upper thresholds are always positive in assert_reference().
vkarak
approved these changes
Mar 5, 2018
Contributor
|
@victorusu This is fine for me. I you also agree on the numerical part, I can merge it. |
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Outdated suggestions cannot be applied.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.
Closes #159