JuliaMolSim / Molly.jl

Molecular simulation in Julia
Other
372 stars 51 forks source link

Morse bonded interaction #52

Closed chemicalfiend closed 2 years ago

chemicalfiend commented 2 years ago

Added specific interaction type morse with force and potential energy functions. Parameterised with depth D and parameters alpha and r0.

codecov[bot] commented 2 years ago

Codecov Report

Merging #52 (f6dde8d) into master (ef74113) will increase coverage by 6.15%. The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #52      +/-   ##
==========================================
+ Coverage   78.02%   84.18%   +6.15%     
==========================================
  Files          27       28       +1     
  Lines        2294     2453     +159     
==========================================
+ Hits         1790     2065     +275     
+ Misses        504      388     -116     
Impacted Files Coverage Δ
src/Molly.jl 100.00% <ø> (ø)
src/interactions/morse.jl 0.00% <0.00%> (ø)
src/chain_rules.jl 50.00% <0.00%> (-6.95%) :arrow_down:
src/zygote.jl 80.33% <0.00%> (-0.98%) :arrow_down:
src/simulators.jl 100.00% <0.00%> (ø)
src/setup.jl 94.61% <0.00%> (+0.51%) :arrow_up:
src/types.jl 76.62% <0.00%> (+0.62%) :arrow_up:
src/neighbors.jl 87.73% <0.00%> (+0.71%) :arrow_up:
src/force.jl 84.48% <0.00%> (+1.28%) :arrow_up:
... and 4 more

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update ef74113...f6dde8d. Read the comment docs.

jgreener64 commented 2 years ago

:+1: