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molmod / yaff

Yaff is yet another force-field code
http://molmod.github.io/yaff
GNU General Public License v3.0
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Lammps conversion #61

Closed stevenvdb closed 5 years ago

stevenvdb commented 5 years ago

Conversion of Yaff force fields to LAMMPS input files. Not all potentials in Yaff can be converted, but for the typical QuickFF generated force, it works nicely.

codecov-io commented 5 years ago

Codecov Report

Merging #61 into master will decrease coverage by 0.96%. The diff coverage is 62.13%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #61      +/-   ##
==========================================
- Coverage      83%   82.04%   -0.97%     
==========================================
  Files          99      100       +1     
  Lines       14879    15582     +703     
  Branches     2047     2190     +143     
==========================================
+ Hits        12351    12784     +433     
- Misses       2057     2266     +209     
- Partials      471      532      +61
Impacted Files Coverage Δ
yaff/external/lammpsio.py 62.67% <50%> (-25.16%) :arrow_down:
yaff/external/lammps_generator.py 69.71% <69.71%> (ø)
yaff/external/liblammps.py 82.81% <71.42%> (-1.76%) :arrow_down:

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