From 94355dec1f05923df61378db99f301c505d3791e Mon Sep 17 00:00:00 2001 From: Evgeny Blokhin Date: Thu, 2 Mar 2023 20:26:15 +0100 Subject: [PATCH 1/2] Create CITATION.cff --- CITATION.cff | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 CITATION.cff diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..f841201 --- /dev/null +++ b/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 From cc49b637caeb150a534baacfd8380f47a9aecca2 Mon Sep 17 00:00:00 2001 From: Evgeny Blokhin Date: Thu, 2 Mar 2023 20:29:04 +0100 Subject: [PATCH 2/2] Update badge --- README.md | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 0bc4099..ab2dcfa 100644 --- a/README.md +++ b/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