OpenChemistry/avogadrolibs

Support for XSF quantum / volumetric format

Open

#560 opened on Apr 27, 2021

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 (2 comments) (0 reactions) (0 assignees)C++ (232 forks)auto 404
enhancementfile-formathelp wanted

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Description

XSF is the XCrysDens Structure Format: http://www.xcrysden.org/doc/XSF.html

It's used as a visualization format for periodic calculations - a bit like Molden format: https://www.c2x.org.uk

Data include

  • periodic cells
  • atomic coordinates
  • forces
  • 2D and 3D data (e.g. charge density, bands, etc.)

Contributor guide

Research direction
Examine how other file formats (e.g., .xyz, .cif) are imported and exported in the codebase, then add analogous support for XSF. Use the XSF specification from the provided link to implement parsing and serialization for the required data types.
Tech stack
cpp
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.
Half day
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.
Clear
Prerequisites
GitC++
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
70