Ligand test fixes #123
Merged
Ligand test fixes #123
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 2 commits
April 13, 2018 15:03
Why: We found some broken features in the ligands parameterization. This fixes some of the tests which were broken, and extends them to actually track down the bug. This change addresses the need by: * Fixing tests in test_ligands.py
Why: * Parmed > 2.7.3 breaks the openmoltools ligand functionality. We will have to pin the version until this is resolved. This change addresses the need by: * Pinning parmed in meta.yml
Codecov Report
@@ Coverage Diff @@
## master #123 +/- ##
==========================================
- Coverage 59.95% 59.83% -0.13%
==========================================
Files 36 36
Lines 5072 5086 +14
==========================================
+ Hits 3041 3043 +2
- Misses 2031 2043 +12
Continue to review full report at Codecov.
|
|
Thanks! We're debugging the parent issue in ParmEd/ParmEd#977 |
|
The issue has been fixed in two parts:
You should keep |
|
Thanks, we'll unpin parmed after the fixes are officially released. |
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Outdated suggestions cannot be applied.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.
While working with @wiederm, we found out that forcefield templates were not being generated accurately. For the time being, the fix is to pin parmed to version 2.7.3
Additionally, the tests have been extended to now catch this potential issue in the future.