OpenChemistry/avogadrolibs

Port QTAim code to "Cuba" integration

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#600 opened on May 30, 2021

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good first issue

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Description

Looking for alternatives to the GPL'ed QTAIM analysis code, I found this page: https://markdewing.github.io/blog/posts/integration-callbacks/

It mentioned the fast (parallel) Cuba package, which is LGPL'ed: http://www.feynarts.de/cuba/

There may be other alternatives, but the blog post did a benchmark on a He atom, which gave good results.

Contributor guide

Research direction
Investigate the existing QTAIM code in the repository, understand the integration methods used, and examine the Cuba library documentation and examples. Also review the blog post for details on implementation and benchmarks.
Tech stack
None
Domain
backend
Issue type
Feature
DifficultyEstimated implementation difficulty for a new contributor, from 1 for very small changes to 5 for expert-level work.
3
Estimated timeA rough time range for an experienced contributor to investigate, implement, test, and prepare a pull request.
1-2 days
Activity statusHow available the issue appears right now: fresh, active, stale, blocked, or waiting on maintainer input.
Fresh
ClarityHow clearly the issue explains the expected change, acceptance criteria, and next step.
Clear
Prerequisites
GitCMake
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
40