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theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
https://grid.qcdevs.org/
GNU Lesser General Public License v3.0
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Hirshfeld weights #108

Closed FarnazH closed 4 years ago

FarnazH commented 4 years ago

This is the first draft of the Hirshfeld weight implementation.

codecov[bot] commented 4 years ago

Codecov Report

Merging #108 into master will not change coverage. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff            @@
##            master      #108   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files           13        14    +1     
  Lines         1360      1388   +28     
=========================================
+ Hits          1360      1388   +28
Impacted Files Coverage Δ
src/grid/hirshfeld.py 100.00% <100.00%> (ø)

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FarnazH commented 4 years ago

@tczorro, black complains about src/grid/atomgrid.py file, but I haven't touched that in this PR. I am a bit confused.

tczorro commented 4 years ago

It's fine, just trivial style stuff, I will fix that later.