cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Documentation #41

Closed jrdegreeff closed 2 years ago

jrdegreeff commented 2 years ago

This PR addresses #40. I have mostly addressed items 2 and 3 on the checklist and have created stubs for items 1 and 4 for @dallasfoster to complete. I am unsure what the existing example system (examples/LJCluster) is, so I have not touched that. This PR shouldn't be merged until all of the TODOs are resolved.

codecov-commenter commented 2 years ago

Codecov Report

Merging #41 (e3220c8) into main (749d79a) will not change coverage. The diff coverage is 100.00%.

@@            Coverage Diff            @@
##              main       #41   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files           11        11           
  Lines          154       154           
=========================================
  Hits           154       154           
Impacted Files Coverage Δ
src/empirical/coulomb.jl 100.00% <ø> (ø)
src/empirical/lj.jl 100.00% <ø> (ø)
src/empirical/morse.jl 100.00% <ø> (ø)
src/empirical/zbl.jl 100.00% <ø> (ø)
src/mixed/linear_combination_potential.jl 100.00% <ø> (ø)
src/empirical/bm.jl 100.00% <100.00%> (ø)
src/nnlist.jl 100.00% <100.00%> (ø)
src/types/abstract_potential.jl 100.00% <100.00%> (ø)
src/types/empirical_potential.jl 100.00% <100.00%> (ø)

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vchuravy commented 2 years ago

Can you rebaseon master quickly? I want to make sure that the docs CI job actually runs