Closed JaydevSR closed 1 year ago
Merging #89 (48cc4a3) into master (5c72eef) will decrease coverage by
0.17%
. The diff coverage is62.61%
.
@@ Coverage Diff @@
## master #89 +/- ##
==========================================
- Coverage 83.89% 83.71% -0.18%
==========================================
Files 31 31
Lines 3489 3678 +189
==========================================
+ Hits 2927 3079 +152
- Misses 562 599 +37
Impacted Files | Coverage Δ | |
---|---|---|
src/interactions/lennard_jones.jl | 81.19% <62.06%> (-18.81%) |
:arrow_down: |
src/interactions/coulomb.jl | 70.21% <63.26%> (-7.57%) |
:arrow_down: |
src/neighbors.jl | 89.87% <0.00%> (-2.08%) |
:arrow_down: |
src/energy.jl | 94.93% <0.00%> (-0.84%) |
:arrow_down: |
src/simulators.jl | 95.95% <0.00%> (-0.65%) |
:arrow_down: |
src/types.jl | 74.58% <0.00%> (-0.42%) |
:arrow_down: |
src/gradients.jl | 71.73% <0.00%> (-0.14%) |
:arrow_down: |
src/makie.jl | 0.00% <0.00%> (ø) |
|
src/spatial.jl | 75.36% <0.00%> (ø) |
|
src/setup.jl | 93.27% <0.00%> (+0.08%) |
:arrow_up: |
... and 5 more |
Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.
In the added tests, the values which are being tested against were explicitly calculated for the particular case of $\alpha=1$, $\lambda=0.5$ and $p=2$ using the formula by me. So I think this address all the comments.
:tada:
This PR adds soft core version of the Lennard jones and Coulomb pairwise interactions following the expressions in Beutler, T. C.; Mark, A. E.; van Schaik, R. C.; Gerber, P. R.; van Gunsteren, W. F. Chem. Phys. Lett. 1994, 222, 529−539.