From 3a282f3de48931c065d700eebef19d2c332ddba0 Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Mon, 19 Oct 2026 16:13:55 +0100 Subject: [PATCH 1/2] chore: update `CITATION.cff` to include all authors --- CITATION.cff | 23 ++++++++++++++++++++++- 1 file changed, 22 insertions(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index a0b0665..4fe30ff 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -12,6 +12,7 @@ authors: family-names: Welch email: robert.welch@stfc.ac.uk affiliation: 'STFC, Scientific Computing' + orcid: 'https://orcid.org/0000-0002-0135-0112' - given-names: Harry family-names: Swift email: harry.swift@stfc.ac.uk @@ -22,6 +23,26 @@ authors: email: jas.kalayan@stfc.ac.uk affiliation: 'STFC, Scientific Computing' orcid: 'https://orcid.org/0000-0002-6833-1864' + - given-names: Tom + family-names: Burnley + email: tom.burnley@stfc.ac.uk + affiliation: 'Scientific Computing Department, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom' + orcid: 'https://orcid.org/0000-0001-5307-348X' + - given-names: Martyn + family-names: Winn + email: martyn.winn@stfc.ac.uk + affiliation: 'Scientific Computing Department, STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom' + orcid: 'https://orcid.org/0000-0003-0496-6796' + - given-names: James + family-names: Gebbie-Rayet + email: james.gebbie@stfc.ac.uk + affiliation: 'Scientific Computing Department, STFC Daresbury Laboratory, Warrington WA4 4AD, United Kingdom' + orcid: 'https://orcid.org/0000-0001-8271-3431' + - given-names: Sarah + family-names: Harris + email: sarah.harris@sheffield.ac.uk + affiliation: School of Mathematical and Physical Sciences, University of Sheffield, United Kingdom + orcid: 'https://orcid.org/0000-0002-2812-1651' repository-code: 'https://github.com/CCPBioSim/prepmd' abstract: >- A utility to automatically prepare structures from the PDB @@ -30,6 +51,6 @@ abstract: >- keywords: - PDB - MD simulations -license: AGPL-3.0 +license: LGPL2.1+ version: 1.0.2 date-released: '2026-10-19' From b15b774a35174feba2119fc70d85eb1ddac0b5d6 Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Mon, 19 Oct 2026 16:34:56 +0100 Subject: [PATCH 2/2] chore: update license within `CITATION.cff` to use correct one --- CITATION.cff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CITATION.cff b/CITATION.cff index 4fe30ff..cc41afe 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -51,6 +51,6 @@ abstract: >- keywords: - PDB - MD simulations -license: LGPL2.1+ +license: LGPL-2.1 version: 1.0.2 date-released: '2026-10-19'