add citation.cff

README.md

@@ -10,7 +10,9 @@
 [![Requires Python 3.8+](https://img.shields.io/badge/Python-3.8+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)
 [![PyPI](https://img.shields.io/pypi/v/matcalc?logo=pypi&logoColor=white)](https://pypi.org/project/matcalc?logo=pypi&logoColor=white)
 
-[Documentation Link](https://materialsvirtuallab.github.io/matcalc/)
+## Docs
+
+[materialsvirtuallab.github.io/matcalc](https://materialsvirtuallab.github.io/matcalc)
 
 ## Introduction
 
@@ -28,3 +30,7 @@ The main base class in MatCalc is `PropCalc` (property calculator). [All `PropCa
 
 In general, `PropCalc` should be initialized with an ML model or ASE calculator, which is then used by either ASE,
 LAMMPS or some other simulation code to perform calculations of properties.
+
+## Cite `matcalc`
+
+If you use `matcalc` in your research, see [`citation.cff`](citation.cff) or the GitHub sidebar for a BibTeX and APA citation.

citation.cff

@@ -0,0 +1,32 @@
+# cff-version: 1.2.0
+message: If you use MatCalc, please cite it as follows.
+title: MatCalc
+subtitle: A Python library for calculating materials properties
+authors:
+  - given-names: Janosh
+    family-names: Riebesell
+    affiliation: University of Cambridge, Lawrence Berkeley National Laboratory
+    orcid: https://orcid.org/0000-0001-5233-3462
+    github: https://github.com/janosh
+  - given-names: Elliott
+    family-names: Liu
+    email: [email protected]
+    github: https://github.com/PROA200
+  - given-names: Ji
+    family-names: Qi
+    github: https://github.com/JiQi535
+  - given-names: Tsz Wai
+    family-names: Ko
+    github: https://github.com/kenko911
+    orcid: https://orcid.org/0000-0002-0802-9559
+  - given-names: Shyue Ping
+    family-names: Ong
+    orcid: https://orcid.org/0000-0001-5726-2587
+    github: https://github.com/shyuep
+license: BSD-3-Clause
+license-url: https://github.com/materialsvirtuallab/matcalc/blob/-/LICENSE"
+repository-code: https://github.com/materialsvirtuallab/matcalc
+type: software
+url: https://github.com/materialsvirtuallab/matcalc
+version: 0.0.3 # replace with whatever version you use
+date-released: "2023-07-24"