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cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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LJ Integration Test #39

Closed dallasfoster closed 2 years ago

dallasfoster commented 2 years ago

Implement an LJ integration test, from the Cambridge Cluster database. This test checks to see if our implementation accurately produces the energy for the minimum energy configuration for 150 atom LJ cluster, as well as the forces (approximately zero, because it is a minimum).

codecov-commenter commented 2 years ago

Codecov Report

Merging #39 (74d6002) into main (c3ba290) will decrease coverage by 1.28%. The diff coverage is 100.00%.

@@             Coverage Diff             @@
##              main      #39      +/-   ##
===========================================
- Coverage   100.00%   98.71%   -1.29%     
===========================================
  Files           11       11              
  Lines          154      156       +2     
===========================================
  Hits           154      154              
- Misses           0        2       +2
Impacted Files Coverage Δ
src/empirical/bm.jl 100.00% <ø> (ø)
src/empirical/coulomb.jl 100.00% <ø> (ø)
src/empirical/lj.jl 100.00% <ø> (ø)
src/types/abstract_potential.jl 100.00% <ø> (ø)
src/empirical/morse.jl 83.33% <100.00%> (-16.67%) :arrow_down:

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