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Port repulsion and D4 dispersion with OpenACC #420

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merged 1 commit into from
Jan 23, 2021

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@awvwgk awvwgk commented Jan 22, 2021

Adds OpenACC versions of repulsion and dispersion routines

@awvwgk awvwgk added this to the v6.4.0 milestone Jan 22, 2021
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codecov bot commented Jan 22, 2021

Codecov Report

Merging #420 (50214ff) into master (97c657b) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #420   +/-   ##
=======================================
  Coverage   40.74%   40.74%           
=======================================
  Files         304      304           
  Lines       50808    50814    +6     
=======================================
+ Hits        20700    20703    +3     
- Misses      30108    30111    +3     
Impacted Files Coverage Δ
src/intgrad.f90 49.06% <ø> (ø)
src/disp/dftd4.F90 73.99% <100.00%> (-0.49%) ⬇️
src/xtb/dispersion.f90 96.15% <100.00%> (+0.69%) ⬆️
src/xtb/repulsion.F90 100.00% <100.00%> (ø)

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@awvwgk awvwgk merged commit aaf150f into grimme-lab:master Jan 23, 2021
@awvwgk awvwgk deleted the nvhpc branch January 23, 2021 07:51
tsitsvero added a commit to tsitsvero/xtb_prob that referenced this pull request Jan 23, 2021
Port repulsion and D4 dispersion with OpenACC (grimme-lab#420)
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