grid
https://github.com/theochem/grid
Python
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
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- Issues
- Splitting grid data from package
- Molecular Grid from Atomic Grids
- ODE didn't converge in bvp poisson solver
- Add LatinHypercube sampler as well as tests and a demonstrating notebook
- Add Kronecker sampler as well as tests and a demonstrating notebook
- Fix Trefethen(Strip)General
- Nested Angular Grids (for adaptive quadrature)
- Implement interpolation on parallelepiped grids (issue #242)
- Far Away Grid Points
- Poisson Solver initial value problem implementation is not robust.
- Docs
- Python not yet supported