codecov[bot]
commented
2 years ago Codecov Report
Merging #83 (d83398b) into master (d3cab4f) will increase coverage by
0.39%. The diff coverage is94.54%.
@@ Coverage Diff @@
## master #83 +/- ##
==========================================
+ Coverage 91.17% 91.57% +0.39%
==========================================
Files 7 7
Lines 680 724 +44
==========================================
+ Hits 620 663 +43
- Misses 60 61 +1 | Impacted Files | Coverage Δ | |
|---|---|---|
| polybinder/simulate.py | 88.81% <85.71%> (-0.28%) |
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| polybinder/system.py | 92.72% <100.00%> (+1.03%) |
:arrow_up: |
This PR adds functionality to assign partial charges to atoms when building up the system.
Right now, partial charges have only been calculated and added for PPS. The values for PEEK and PEKK can be added during a separate PR if I'm not able to get them added before this one merges.
Unit tests are still needed