grid
https://github.com/theochem/grid
Python
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
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- Issues
- Rough example using periodic grid
- Lattice rules for (hyper)cubic grids
- Interpolating on Cubic Grids Using Scipy
- Density Integration Inaccuracy with AtomDB Densities and Specific Grid/Transform Combinations
- Fix cubic interpolation bounds handling
- Feature/scipy interpolation issue 261
- Add support for optional analytic approximation calculator argument to grids
- Parameter Study & Benchmarking Results for solve_poisson_bvp and solve_poisson_ivp
- "Promolecule tricks"
- Interpolation/differentiation on parallelepiped grids
- Docs
- Python not yet supported