From d8a0a8f80f2c4de0f8e5991bff0c2de1cd886be4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Laplaza?= <30357710+rlaplaza@users.noreply.github.com> Date: Thu, 1 Dec 2022 17:33:55 +0100 Subject: [PATCH] Update README.md --- README.md | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/README.md b/README.md index a810eba9..2f67b298 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,7 @@ cell2mol: Unit Cell to Molecule Interpretation ## Contents * [About](#about-) +* [Citation](#citation-) * [Install](#install-) * [Examples](#examples-) * [Errors](#errors-) @@ -34,6 +35,14 @@ For portability, we provide an exemplary conda environment in `environment.yml` Afterwards, the created environment can be activated and the following steps should proceed smoothly. We also provide a `requirements.txt` file that should streamline virtual environment creation with pip, if desired. +## Citation [↑](#citation) + +If you use cell2mol, please cite: + +``` +Vela, S., Laplaza, R., Cho, Y. et al. cell2mol: encoding chemistry to interpret crystallographic data. npj Comput Mater 8, 188 (2022). https://doi.org/10.1038/s41524-022-00874-9 +``` + ## Install [↑](#install) Download and add c2m_driver.py to your path. No strings attached. Run as: