From 2e11983b40ecf31842e49105f8eeb1a38a078c86 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 10 Jul 2023 19:56:57 +0200 Subject: [PATCH] Update README.md --- README.md | 24 +++++++++++++++++++----- 1 file changed, 19 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index eda888f..6d94a3d 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,25 @@ # QuAcK -QuAcK is a small quantum chemistry package which does some weird stuff. +**Contributors:** +- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS) +- [Enzo Monino](https://enzomonino.github.io) +- [Antoine Marie](https://antoine-marie.github.io) + +# What is it? -In particular, quack can perform -i) various types of GW calculations (G0W0, evGW, qsGW, etc). -ii) ensemble DFT calculations (under progress) +# Installation guide +The QuAcK software can be downloaded on GitHub as a Git repository +``` +git clone https://github.com/pfloos/qcmath.git +``` -QuAcK also includes a very slow integral package called IntPak which does compute many types of different integrals. +Then, one must define the variable `QCMATH_ROOT` and install [PySCF](https://pyscf.org) using `pip` +``` +pip install pyscf +``` + +PySCF is used for the computation of one- and two-electron integrals. + +# Quick start