OpenChemistry/avogadrolibs

Generate Z-matrix for input generators

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#713 opened on Jul 30, 2021

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help wanted

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Description

In addition to the Cartesian coordinate generators, it would be helpful to have some syntax for z-matrix representations

Contributor guide

Research direction
Investigate the existing Cartesian coordinate generators in the Avogadro libraries to understand the current syntax and patterns. Research how Z matrix (internal coordinate) representations are defined in computational chemistry. Formulate a proposal for a Z matrix syntax that aligns with the existing generator conventions.
Tech stack
cpp
Domain
data
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.
Active
ClarityHow clearly the issue explains the expected change, acceptance criteria, and next step.
Needs investigation
Prerequisites
GitC++CMakeBasic knowledge of molecular geometry
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
55