theochem/grid

Lattice rules for (hyper)cubic grids 7 days ago

good first issue future feature

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

Poisson Solver initial value problem implementation is not robust. 3 months ago

good first issue

theochem/grid

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

Gaussian Cube File Shape 6 months ago

good first issue

theochem/grid

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

Integration of the Sphere with Maximum Determinant Points 7 months ago

good first issue future feature gsoc

theochem/grid

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

Interpolating on Cubic Grids Using Scipy 8 months ago

good first issue

theochem/grid

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

Interpolation/differentiation on parallelepiped grids 10 months ago

good first issue future feature

theochem/grid

100

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

Python

#clenshaw-curtis#computational-chemistry#coordinate-transformation#cubature#integration#interpolation#lebedev#numerical-differentiation#numerical-integration#partial-differential-equations#python#quadrature#quantum-chemistry#quantum-chemistry-packages

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