davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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Memory Usage Optimizations #15

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

New changes have been added to the code to improve memory optimization. Such changes include:

-Conversion of structs to immutable -Removal of redundant arrays and replacement with workspace arrays -Changes to DIIS

codecov-commenter commented 4 years ago

Codecov Report

Merging #15 into development will increase coverage by 0.39%. The diff coverage is 98.75%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development      #15      +/-   ##
===============================================
+ Coverage        71.17%   71.56%   +0.39%     
===============================================
  Files               11       11              
  Lines              732      721      -11     
===============================================
- Hits               521      516       -5     
+ Misses             211      205       -6     
Impacted Files Coverage Δ
src/rhf/RHFHelpers.jl 92.24% <ø> (+1.56%) :arrow_up:
src/rhf/RHFSCF.jl 80.78% <98.43%> (+0.32%) :arrow_up:
src/basis/JCBasis.jl 75.00% <100.00%> (+1.92%) :arrow_up: