From db7311e16a9217ba82677327bf992b0b3872ee73 Mon Sep 17 00:00:00 2001
From: Evgeny Posenitskiy <45995097+q-posev@users.noreply.github.com>
Date: Mon, 8 May 2023 16:38:07 +0200
Subject: [PATCH] [skip ci] Add citations

---
 CITATION.cff | 28 ++++++++++++++++++++++++++++
 README.md    | 24 ++++++++++++++++++++++++
 2 files changed, 52 insertions(+)
 create mode 100644 CITATION.cff

diff --git a/CITATION.cff b/CITATION.cff
new file mode 100644
index 0000000..65bd022
--- /dev/null
+++ b/CITATION.cff
@@ -0,0 +1,28 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+authors:
+- family-names: "Scemama"
+  given-names: "Anthony"
+  orcid: "https://orcid.org/0000-0003-4955-7136"
+- family-names: "Posenitskiy"
+  given-names: "Evgeny"
+  orcid: "https://orcid.org/0000-0002-1623-0594"
+title: "TREX I/O library "
+version: 2.3.1
+date-released: 2023-04-26
+url: "https://github.com/TREX-CoE/trexio"
+preferred-citation:
+  type: article
+  authors:
+  - family-names: "Posenitskiy"
+    given-names: "Evgeny"
+  - family-names: "et al."
+    given-names: ""
+  doi: "10.1063/5.0148161"
+  journal: "The Journal of Chemical Physics"
+  month: 5
+  start: 174801 # First page number
+  title: "TREXIO: A file format and library for quantum chemistry"
+  issue: 17
+  volume: 158
+  year: 2023
\ No newline at end of file
diff --git a/README.md b/README.md
index a313092..a430805 100644
--- a/README.md
+++ b/README.md
@@ -208,6 +208,30 @@ For example, the tutorial covering TREXIO basics using benzene molecule as an ex
 [Documentation generated from TREXIO org-mode files.](https://trex-coe.github.io/trexio/)
 
 
+## Citation
+
+The journal article reference describing TREXIO can be cited as follows:
+
+```
+@article{10.1063/5.0148161,
+    author = {Posenitskiy, Evgeny and Chilkuri, Vijay Gopal and Ammar, Abdallah and Hapka, Michał and Pernal, Katarzyna and Shinde, Ravindra and Landinez Borda, Edgar Josué and Filippi, Claudia and Nakano, Kosuke and Kohulák, Otto and Sorella, Sandro and de Oliveira Castro, Pablo and Jalby, William and Ríos, Pablo López and Alavi, Ali and Scemama, Anthony},
+    title = "{TREXIO: A file format and library for quantum chemistry}",
+    journal = {The Journal of Chemical Physics},
+    volume = {158},
+    number = {17},
+    year = {2023},
+    month = {05},
+    issn = {0021-9606},
+    doi = {10.1063/5.0148161},
+    url = {https://doi.org/10.1063/5.0148161},
+    note = {174801},
+    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0148161/17355866/174801\_1\_5.0148161.pdf},
+}
+```
+
+Journal paper: [![doi](https://img.shields.io/badge/doi-10.1063/5.0148161-5077AB.svg)](https://doi.org/10.1063/5.0148161)
+ArXiv paper: [![arXiv](https://img.shields.io/badge/arXiv-2302.14793-b31b1b.svg)](https://arxiv.org/abs/2302.14793)
+
 ### Miscellaneous
 
 Note: The code should be compliant with the C99