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Internal coordinate darting
This PR aims to incorporate internal coordinate darting moves with the existing set of moves in BLUES.
Things that still need to be done:
- [x] Improve docstrings
- [x] Clean up code
- [x] Add tests
@nathanmlim This should be ready for review.
Codecov Report
Merging #92 into master will decrease coverage by
1.36%. The diff coverage is55.15%.
@@ Coverage Diff @@
## master #92 +/- ##
==========================================
- Coverage 59.53% 58.17% -1.37%
==========================================
Files 7 15 +8
Lines 1478 3008 +1530
Branches 266 611 +345
==========================================
+ Hits 880 1750 +870
- Misses 498 1070 +572
- Partials 100 188 +88
| Impacted Files | Coverage Δ | |
|---|---|---|
| blues/__init__.py | 100% <ø> (ø) |
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| blues/version.py | 0% <0%> (ø) |
|
| blues/moves.py | 58.7% <100%> (+0.52%) |
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| blues/moldart/__init__.py | 100% <100%> (ø) |
|
| blues/integrators.py | 91.48% <100%> (+0.47%) |
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| blues/simulation.py | 72.52% <32.35%> (-2.81%) |
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| blues/reporters.py | 46.37% <37.5%> (+7.14%) |
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| blues/settings.py | 55.76% <40%> (ø) |
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| blues/moldart/darts.py | 53.89% <53.89%> (ø) |
|
| blues/moldart/move.py | 58.81% <58.81%> (ø) |
|
| ... and 15 more |