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davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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Multithreading #16

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

Implement CPU-based multithreading for the Self-Consistent Field Routine. If chosen by the user, the Fock matrix can be built in parallel using threads. This works for both the static and the dynamic task distribution schemes.

codecov-commenter commented 4 years ago

Codecov Report

Merging #16 into development will increase coverage by 0.96%. The diff coverage is 65.78%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development      #16      +/-   ##
===============================================
+ Coverage        71.56%   72.52%   +0.96%     
===============================================
  Files               11       11              
  Lines              721      728       +7     
===============================================
+ Hits               516      528      +12     
+ Misses             205      200       -5
Impacted Files Coverage Δ
src/rhf/RHFSCF.jl 81.19% <60.60%> (+0.41%) :arrow_up:
src/rhf/RHFHelpers.jl 92.56% <100.00%> (+0.32%) :arrow_up:
src/rhf/JCRHF.jl 47.61% <0.00%> (-42.86%) :arrow_down:
src/io/JCInput.jl 100.00% <0.00%> (+39.39%) :arrow_up: