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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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Atomic grid refactorization update #107

Closed tczorro closed 4 years ago

tczorro commented 4 years ago
  1. Rename AtomicGrid -> AtomGrid
  2. Rename special_init -> from_pruned, quick_init -> from_predefined
  3. Merge several one-line functions into other low-level private function
  4. Set default center to None
  5. Rename property rad_grid -> rgrid
  6. Merge convert_points_to_sph to convert_cart_to_sph
codecov[bot] commented 4 years ago

Codecov Report

Merging #107 into master will not change coverage. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff            @@
##            master      #107   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files           13        13           
  Lines         1325      1321    -4     
=========================================
- Hits          1325      1321    -4
Impacted Files Coverage Δ
src/grid/interpolate.py 100.00% <ø> (ø)
src/grid/atomgrid.py 100.00% <100.00%> (ø)
src/grid/lebedev.py 100.00% <100.00%> (ø)
src/grid/molgrid.py 100.00% <100.00%> (ø)

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FarnazH commented 4 years ago

Please see my comments in #106.

FarnazH commented 4 years ago

@tczorro I added some more comments. But, the lines didn't get selected properly, so I hope it's clear what I meant. Please let me know if anything is vague.