From 00c6edaa6966b5de066f1812864cb4d8760f8bba Mon Sep 17 00:00:00 2001 From: Sarath Menon Date: Thu, 23 Nov 2023 14:15:07 +0100 Subject: [PATCH] Update README.md --- README.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 7a59312..2dc3102 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,9 @@ # pyscal - python Structural Environment Calculator -Check out [pyscal3](https://github.com/pyscal/pyscal3), a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly interface. +> [!TIP] +> Check out [pyscal3](https://github.com/pyscal/pyscal3), a completely new pyscal which is faster and can handle a large number of atoms, with a much more user-friendly interface. + Complete documentation with examples available [here](https://pyscal.org/). **pyscal** is a python module for the calculation of local atomic structural environments including [Steinhardt's bond orientational order parameters](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.28.784) during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using [pybind11](https://pybind11.readthedocs.io/en/stable/intro.html) which allows for fast calculations with possibilities for easy expansion in python.