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paesanilab / MBX

MBX is an energy and force calculator for data-driven many-body simulations.
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WIP: Add periodic boundary conditions #52

Closed andysim closed 6 years ago

andysim commented 6 years ago

This branch is dedicated to the stepwise development of PBC and PME code, starting with simple unit testing for now, and eventually adding the tools needed for periodic calculations.

codecov-io commented 6 years ago

Codecov Report

Merging #52 into master will increase coverage by <.01%. The diff coverage is 100%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #52      +/-   ##
==========================================
+ Coverage   93.71%   93.71%   +<.01%     
==========================================
  Files          26       26              
  Lines        3404     3405       +1     
==========================================
+ Hits         3190     3191       +1     
  Misses        214      214
Impacted Files Coverage Δ
src/potential/electrostatics/electrostatics.h 100% <ø> (ø) :arrow_up:
src/potential/electrostatics/electrostatics.cpp 89.36% <100%> (ø) :arrow_up:
src/potential/electrostatics/gammq.cpp 54.71% <0%> (+0.87%) :arrow_up:

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