grid
https://github.com/theochem/grid
Python
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
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- Issues
- Compute moments on grids with points of shape (N,)
- Add test; Make sure moments behave correctly when origin is shifted.
- Local Grid and Periodic Boundary Conditions examples
- Trefethen onedgrids should be refactored as R-transformations
- Add tutorial notebook: Poisson on a molecular grid
- Radial Transformation Updates
- UniformGrid weight="Fourier2" integrates everything to about zero
- Fix Fourier2 weights in UniformGrid
- Get Atomic Property
- Add full support for Ahrens-Beylkin grids
- Docs
- Python not yet supported