theochem/gbasis

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Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

Stars: 91
Forks: 45
Open beginner issues: 0
Indexed issues: 18
Avg merge: 7h 50m
Merged PRs (30d): 1

Dominant language: Jupyter Notebook
License: LGPL-3.0
Last GitHub push: Sep 16, 2026
Latest indexed: Sep 19, 2026
Contributing guide: Contributing guide
Code of conduct: Code of conduct
Beginner labels: good first issue

Beginner friendly Everything

Open All

18 open issues indexed

Add cache management for _schwarz_screener_cache (unbounded memory growth) Open

enhancement

theochem/gbasis#247 · 1 assignee · Opened Mar 13, 2026
[BUG] : Incorrect normalization in screening.py upper bound calculations Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 42/100

theochem/gbasis#246 · 2 comments · Opened Mar 13, 2026
Typo: compute_contraction_upper_bond Open

bug

Difficulty 2/5 1-3 hours Newbie friendliness 65/100

theochem/gbasis#243 · 2 comments · Opened Mar 9, 2026
GSoC 2026: Improve performance of 2-electron integrals using screening Open

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

theochem/gbasis#230 · 5 comments · Opened Feb 2, 2026
WoC: Arbitrary-order Overlap Integrals (and evaluations enabled thereby) Open

enhancement

theochem/gbasis#220 · 12 comments · 4 assignees · Opened Dec 1, 2025
[BUG] Electron repulsion energy Open

bug

theochem/gbasis#216 · 10 comments · 1 assignee · Opened Oct 8, 2025
[REQUEST] Direct Support for Basis-Set-Exchange Open

enhancement good first issue

theochem/gbasis#209 · 11 comments · 2 assignees · Opened Apr 4, 2025
libcint/gbasis eri tolerance is 1e-4? Open

question

theochem/gbasis#208 · 1 comment · 1 assignee · Opened Feb 23, 2025
[REQUEST]Split `from_iodata` and `from_pyscf` wrappers into two independent modules Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 55/100

theochem/gbasis#198 · 2 comments · Opened Aug 2, 2024
[REQUEST] Allow Gbasis to use normalized primitive contraction coefficients Open

enhancement

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

theochem/gbasis#197 · 4 comments · Opened Aug 2, 2024
[REQUEST] Get pre-commit.ci up and running (without errors) Open

enhancement

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

theochem/gbasis#192 · 11 comments · Opened Jul 5, 2024
[REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian Open

enhancement

theochem/gbasis#173 · 1 assignee · Opened Apr 17, 2024
[REQUEST] Be Very Clear about Units Open

enhancement

Difficulty 2/5 1-2 days Newbie friendliness 45/100

theochem/gbasis#162 · Opened Jan 19, 2024
Evauation of angular momentum in GBasis vs. Libcint bindings Open

enhancement low priority

theochem/gbasis#149 · 8 comments · 2 assignees · Opened Jan 10, 2024
Automatic differentiation to calculate derivatives Open

enhancement

theochem/gbasis#134 · 4 comments · 1 assignee · Opened Oct 24, 2023
Support for effective core potentials (ECPs) Open

enhancement future feature

Difficulty 5/5 Over a week Newbie friendliness 20/100

theochem/gbasis#127 · Opened Feb 1, 2022
[REQUEST] Utility for computing AO <-> MO transformation matrices Open

enhancement

theochem/gbasis#115 · 3 comments · 2 assignees · Opened Aug 28, 2020
[REQUEST] Calculation of density matrices, and spin density matrices Open

enhancement

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

theochem/gbasis#101 · 5 comments · Opened Jul 11, 2019

theochem/gbasis

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