theochem/grid

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

Stars: 101
Forks: 40
Open beginner issues: 0
Indexed issues: 23

Dominant language: Python
License: LGPL-3.0
Last GitHub push: Sep 3, 2026
Latest indexed: Sep 19, 2026
Contributing guide: Contributing guide
Code of conduct: Code of conduct
Beginner labels: good first issue help wanted
PR merge metrics: No merged PRs in 30d

Beginner friendly Everything

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23 open issues indexed

Splitting grid data from package Open

theochem/grid#333 · 3 comments · 2 assignees · Opened Sep 9, 2026
Additional low-discrepancy sequences for (hyper)cubic integration Open

theochem/grid#322 · 12 comments · 2 assignees · Opened Aug 13, 2026
Add full support for Ahrens-Beylkin grids Open

theochem/grid#318 · 1 comment · 1 assignee · Opened Jul 2, 2026
Parameter Study & Benchmarking Results for solve_poisson_bvp and solve_poisson_ivp Open

theochem/grid#315 · 2 comments · 2 assignees · Opened Jun 25, 2026
Add support for optional analytic approximation calculator argument to grids Open

future feature

Difficulty 4/5 3-5 days Newbie friendliness 48/100

theochem/grid#314 · 2 comments · 1 reaction · Opened Jun 18, 2026
Trefethen onedgrids should be refactored as R-transformations Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

theochem/grid#311 · 1 reaction · Opened Jun 18, 2026
GSoC 2026: Improve Robustness of Poisson Solver Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/grid#288 · 9 comments · Opened Feb 2, 2026
Density Integration Inaccuracy with AtomDB Densities and Specific Grid/Transform Combinations Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/grid#265 · 2 comments · Opened Feb 11, 2025
Transformed Cubic Grids Open

gsoc

Difficulty 5/5 Over a week Newbie friendliness 25/100

theochem/grid#264 · 15 comments · Opened Feb 10, 2025
Adaptive Quadrature Methods Open

gsoc

Difficulty 5/5 Over a week Newbie friendliness 35/100

theochem/grid#262 · 16 comments · Opened Feb 9, 2025
Interpolating on Cubic Grids Using Scipy Open

good first issue

theochem/grid#261 · 2 comments · 1 reaction · 1 assignee · Opened Jan 29, 2025
Nested Angular Grids (for adaptive quadrature) Open

theochem/grid#258 · 6 comments · 2 reactions · 2 assignees · Opened Oct 31, 2024
Interpolation/differentiation on parallelepiped grids Open

future feature good first issue

theochem/grid#242 · 3 comments · 1 assignee · Opened Feb 2, 2024
Lattice rules for (hyper)cubic grids Open

future feature good first issue

Difficulty 5/5 Over a week Newbie friendliness 30/100

theochem/grid#241 · 2 comments · Opened Feb 2, 2024
Get Atomic Property Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

theochem/grid#216 · 1 comment · Opened Jan 5, 2024
ODE didn't converge in bvp poisson solver Open

theochem/grid#215 · 4 comments · 3 assignees · Opened Jan 5, 2024
Local Grid and Periodic Boundary Conditions examples Open

theochem/grid#184 · 1 assignee · Opened Aug 30, 2023
Molecular Grid from Atomic Grids Open

theochem/grid#179 · 4 comments · 1 assignee · Opened Aug 17, 2023
Poisson Solver initial value problem implementation is not robust. Open

good first issue

Difficulty 4/5 3-5 days Newbie friendliness 35/100

theochem/grid#162 · 7 comments · Opened May 11, 2023
Add test; Make sure moments behave correctly when origin is shifted. Open

good first issue low-priority

theochem/grid#159 · 1 assignee · Opened May 4, 2023
Far Away Grid Points Open

low-priority

Difficulty 4/5 3-5 days Newbie friendliness 25/100

theochem/grid#102 · 7 comments · Opened Jul 29, 2020
6-dimensional grids Open

low-priority

theochem/grid#17 · 8 comments · 2 assignees · Opened Jan 23, 2019
"Promolecule tricks" Open

help wanted

theochem/grid#16 · 3 comments · 1 assignee · Opened Jan 23, 2019

theochem/grid

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