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cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Refine parameter interface #32

Closed jrdegreeff closed 2 years ago

jrdegreeff commented 2 years ago

This PR updates the parameter/hyperparameter API to be more useful, consistent, and generalizeable.

codecov-commenter commented 2 years ago

Codecov Report

Merging #32 (99626d4) into main (fd1ca82) will increase coverage by 27.21%. The diff coverage is 100.00%.

@@             Coverage Diff              @@
##             main       #32       +/-   ##
============================================
+ Coverage   72.78%   100.00%   +27.21%     
============================================
  Files           9         9               
  Lines         147       147               
============================================
+ Hits          107       147       +40     
+ Misses         40         0       -40
Impacted Files Coverage Δ
src/EmpiricalPotentials/bm.jl 100.00% <100.00%> (+61.53%) :arrow_up:
src/EmpiricalPotentials/coulomb.jl 100.00% <100.00%> (+61.53%) :arrow_up:
src/EmpiricalPotentials/lj.jl 100.00% <100.00%> (+61.53%) :arrow_up:
src/EmpiricalPotentials/morse.jl 100.00% <100.00%> (+57.14%) :arrow_up:
src/EmpiricalPotentials/zbl.jl 100.00% <100.00%> (+47.05%) :arrow_up:

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jrdegreeff commented 2 years ago

These look very good. Does the change from treating species from Vector{Symbol} to Tuple have to change the neighbor-list routine?

The motivation for changing from a Vector to a Tuple is to make the structs fully immutable. I have tested this change with the current usage of the species field, and everything is still functional.