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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
51 stars 26 forks source link

Add support for 1D and 2D periodic boundary conditions #18

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Closes #7

codecov[bot] commented 2 years ago

Codecov Report

Merging #18 (b4bbe94) into main (c3f50f4) will increase coverage by 0.11%. The diff coverage is 77.35%.

@@            Coverage Diff             @@
##             main      #18      +/-   ##
==========================================
+ Coverage   50.20%   50.32%   +0.11%     
==========================================
  Files          34       34              
  Lines        3719     3750      +31     
  Branches     1578     1595      +17     
==========================================
+ Hits         1867     1887      +20     
  Misses       1192     1192              
- Partials      660      671      +11
Impacted Files Coverage Δ
test/unit/test_periodic.f90 57.63% <62.50%> (+0.60%) :arrow_up:
src/dftd3/cutoff.f90 72.91% <83.78%> (-2.85%) :arrow_down:

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