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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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Add kwargs to preset for a more user friendly API #137

Closed tczorro closed 3 years ago

tczorro commented 3 years ago

Changs in AtomGrid

  1. Set rgrid optional
  2. Set atnum and preset to kwargs only