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Try to use cached Turbomole results #377

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merged 2 commits into from
Nov 16, 2020
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@awvwgk awvwgk commented Nov 16, 2020

For runtype -tm:

  • if file gradient is found, read gradient and geometry
  • if geometry matches current geometry, use gradient, don't perform calculation
  • if geometry does no match, perform calculation

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codecov bot commented Nov 16, 2020

Codecov Report

Merging #377 (0269b86) into master (3372db8) will decrease coverage by 0.01%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #377      +/-   ##
==========================================
- Coverage   40.56%   40.55%   -0.02%     
==========================================
  Files         302      302              
  Lines       50605    50622      +17     
==========================================
- Hits        20529    20528       -1     
- Misses      30076    30094      +18     
Impacted Files Coverage Δ
src/extern/turbomole.f90 0.00% <0.00%> (ø)
src/relaxation_engine.f90 0.00% <ø> (ø)
symmetry/symmetry_i.c 73.87% <0.00%> (-0.10%) ⬇️

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@awvwgk awvwgk merged commit 2e1265e into grimme-lab:master Nov 16, 2020
@awvwgk awvwgk deleted the turbomole-cache branch November 16, 2020 15:05
@awvwgk awvwgk added this to the v6.4.0 milestone Dec 10, 2020
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