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paesanilab / MBX

MBX is an energy and force calculator for data-driven many-body simulations.
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Added box to electrostatics.cpp/h #50

Closed chemphys closed 6 years ago

chemphys commented 6 years ago

Added box to electrostatics. It should be set in the function initialize (last argument). Box is a 9 component vector of doubles.

codecov-io commented 6 years ago

Codecov Report

Merging #50 into master will increase coverage by 4.51%. The diff coverage is 100%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #50      +/-   ##
==========================================
+ Coverage   89.19%   93.71%   +4.51%     
==========================================
  Files          35       26       -9     
  Lines        4333     3405     -928     
==========================================
- Hits         3865     3191     -674     
+ Misses        468      214     -254
Impacted Files Coverage Δ
src/potential/electrostatics/electrostatics.h 100% <ø> (ø) :arrow_up:
src/bblock/sys_tools.h 100% <ø> (ø) :arrow_up:
src/potential/electrostatics/electrostatics.cpp 89.36% <100%> (+0.47%) :arrow_up:
src/potential/1b/energy1b.cpp 100% <100%> (+12.5%) :arrow_up:
src/io_tools/read_nrg.cpp 100% <100%> (+28.2%) :arrow_up:
src/io_tools/write_nrg.cpp 100% <100%> (+3.84%) :arrow_up:
src/bblock/sys_tools.cpp 99.16% <100%> (ø) :arrow_up:
src/bblock/system.cpp 98.01% <100%> (+4%) :arrow_up:
src/potential/1b/ps.cpp 100% <100%> (+24.92%) :arrow_up:
src/potential/electrostatics/fields.cpp 100% <0%> (ø) :arrow_up:
... and 5 more

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