site-analysis/CITATION.cff at main · bjmorgan/site-analysis · GitHub

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cff-version: 1.2.0
message: "If you use this software, please cite the paper given in preferred-citation."
type: software
preferred-citation:
  type: article
  title: "site-analysis: A Python package for site-projection analysis of molecular dynamics trajectories"
  authors:
    - family-names: "Morgan"
      given-names: "Benjamin J."
      orcid: "https://orcid.org/0000-0002-3056-8233"
      affiliation: "University of Bath"
  doi: "10.21105/joss.09606"
  journal: "Journal of Open Source Software"
  publisher:
    name: "The Open Journal"
  year: 2026
  volume: 11
  issue: 122
  start: 9606
title: "site-analysis"
abstract: "Python module for analysing molecular dynamics simulations of solid-state ion transport by assigning positions of mobile ions to specific sites within the host structure."
authors:
  - family-names: "Morgan"
    given-names: "Benjamin J."
    orcid: "https://orcid.org/0000-0002-3056-8233"
    affiliation: "University of Bath"
repository-code: "https://github.com/bjmorgan/site-analysis"
url: "https://site-analysis.readthedocs.io/"
license: MIT
version: "1.5.0"
date-released: "2026-02-28"
keywords:
  - molecular dynamics
  - solid-state ionics
  - site analysis
  - diffusion
  - pymatgen