theochem/PyCI

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A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

Stars: 35
Forks: 15
Open beginner issues: 0
Indexed issues: 17

Dominant language: C++
License: GPL-3.0
Last GitHub push: Jun 27, 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

Open All

17 open issues indexed

Nonlinear least squares solver Open

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

theochem/PyCI#107 · Opened Jul 10, 2025
Dealing with Spin Open

good first issue help wanted

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

theochem/PyCI#106 · 5 comments · Opened May 6, 2025
Add PyCI paper citation to Web Site and "readme" on the GitHub. Open

theochem/PyCI#94 · 1 assignee · Opened Feb 3, 2025
Dependecies in installation tutorial Open

theochem/PyCI#86 · 1 assignee · Opened Dec 12, 2024
Purification of 2-body DMs Open

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

theochem/PyCI#84 · 2 comments · 1 reaction · Opened Dec 5, 2024
Incorrect Variable Name nword2 Instead of nword in GenCIWfn Constructor Open

Difficulty 1/5 Under an hour Newbie friendliness 55/100

theochem/PyCI#82 · 1 comment · Opened Nov 12, 2024
Add Jacobi-Davidson Solver (and shift-invert mode?) Open

theochem/PyCI#73 · 1 assignee · Opened Aug 18, 2024
Implement CIPSI as an alternative to HCI/GKCI Open

theochem/PyCI#72 · 2 assignees · Opened Aug 18, 2024
Automatic Determination of Number of Orbital Nodes (for GKCI) Open

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

theochem/PyCI#71 · 1 comment · Opened Jul 8, 2024
FanPT (Perturbation Theory for Parameterized Projected Schrodinger Equation) Open

theochem/PyCI#62 · 4 comments · 1 assignee · Opened May 7, 2024
Stabilize code and release new version in accordance with paper release and the end of the course Open

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

theochem/PyCI#60 · Opened May 3, 2024
cyclic Dykstra Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

theochem/PyCI#53 · Opened Apr 24, 2024
von Neumann cyclic permutation Open

theochem/PyCI#51 · 1 assignee · Opened Apr 24, 2024
Closest N-representable Density Matrix (Semidefinite and Equality Constraints) Open

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

theochem/PyCI#46 · 1 comment · Opened Apr 24, 2024
pCCDS Overlap Derivatives Open

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

theochem/PyCI#42 · 1 comment · Opened Apr 19, 2024
Orbital (Local) Optimization Open

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

theochem/PyCI#30 · Opened Mar 28, 2024
Notebooks Open

theochem/PyCI#6 · 1 comment · 3 assignees · Opened Oct 4, 2023

theochem/PyCI

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