Merge branch 'master' of https://github.com/tilde-lab/aiida-crystal-dft

CITATION.cff

@@ -0,0 +1,19 @@
+cff-version: 1.2.0
+title: AiiDA plugin for CRYSTAL code
+type: software
+license: MIT
+authors:
+  - given-names: Andrey
+    family-names: Sobolev
+    orcid: 'https://orcid.org/0000-0001-5086-6601'
+  - given-names: Evgeny
+    family-names: Blokhin
+    orcid: 'https://orcid.org/0000-0002-5333-3947'
+doi: 10.5281/zenodo.7693237
+url: 'https://aiidateam.github.io/aiida-registry/plugins/aiida-crystal-dft.html'
+repository-code: 'https://github.com/tilde-lab/aiida-crystal-dft'
+keywords:
+  - quantum chemistry
+  - AiiDA
+  - atomistic simulations
+  - CRYSTAL code

README.md

@@ -1,6 +1,9 @@
 # aiida-crystal-dft
 
-This is an AiiDA plugin for running the [CRYSTAL](http://www.crystal.unito.it) code, spin-off from the `aiida-crystal17` plugin by Chris Sewell.
+[![DOI](https://zenodo.org/badge/168682477.svg)](https://doi.org/10.5281/zenodo.7693237)
+
+This is the AiiDA plugin for running the [CRYSTAL](http://www.crystal.unito.it) code, spin-off from the `aiida-crystal17` plugin by Chris Sewell.
+
 
 ## Installation
 
@@ -10,6 +13,12 @@ As of now, the development version can be installed:
 >> pip install -e aiida-crystal-dft
 ```
 
+
 ## Usage
 
 The plugin can be used as any other AiiDA plugin.
+
+
+## License
+
+MIT © Andrey Sobolev and Evgeny Blokhin, Tilde Materials Informatics