Update CITATION.cff file

Author: BTSpeake

CITATION.cff

@@ -3,12 +3,15 @@ title: "AiiD ChemShell Plugin"
 massage: "If you use this software, please cite it as below."
 type: software 
 authors:
-  - family-names: Speake 
-    given-names: Benjamin 
+  - family-names: "Speake" 
+    given-names: "Benjamin T." 
     orcid: "https://orcid.org/0000-0002-5690-9470"
 identifiers:
   - type: doi 
-    value: tbc 
+    value: 10.5281/zenodo.17055004
+    description: "The concept DOI for the collection containing all versions of the AiiDA ChemShell plugin." 
 repository-code: "https://github.com/stfc/aiida-chemshell"
 abstract: "AiiDA plugin for the ChemShell multiscale computational chemistry package."
-license: GPL-3.0 
+license: BSD-3-Clause
+version: 0.1.13
+date-released: "2026-06-25"