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Bugfix for atomtyper #514
Bugfix for atomtyper #514
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This pull request introduces 3 alerts when merging 4a01c60 into 25a5fac - view on LGTM.com new alerts:
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Codecov Report
@@ Coverage Diff @@
## main #514 +/- ##
==========================================
- Coverage 70.17% 70.11% -0.07%
==========================================
Files 16 16
Lines 1670 1673 +3
==========================================
+ Hits 1172 1173 +1
- Misses 498 500 +2 |
I think there is somethings wierd going on with the atom typer's (atomtyper.py) element getting a new error for AA molecule:
input AA ethane:
Error for UA two-propanol:
Input for UA two-propanol:
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Seems like something wierd going on with the element in both This is the file I was using that worked for me: |
OK, I feel like this is the exact same file that worked on my old version, and this file works if plugged my old foyer build. What else changed (or did not change) in the last week in foyer that would break the foyer build. Based on this, this PR is approved, but we need to figure out the issue posted above before pushing to the foyer conda package |
PR Summary:
A type check was accidentally removed in a previous PR and causing some issue with the
GMSO
integration. This PR re-add said check, also update the variable name in the atomtyper methods to better reflect their purpose.PR Checklist