PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
Code Releases Activity
QuAcK is a small quantum chemistry package written in Fortran. It is mostly used for easy prototyping.
720 Commits 5 Branches 1 Tag 21 MiB
Fortran 93.4%
Python 2.6%
Shell 1.5%
Cuda 1.4%
C 1%
3e966fb8d0
Go to file
Pierre-Francois Loos 3e966fb8d0
Update README.md
2023-07-10 19:59:29 +02:00
bin bin dir 2019-07-15 13:52:45 +02:00
include remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
input add dynamic BSE2@GW 2023-07-10 14:50:16 +02:00
int trying to fix diverging version 2023-06-30 16:47:26 +02:00
lib add lib directory 2019-05-08 09:13:11 +02:00
mol trying to fix diverging version 2023-06-30 16:47:26 +02:00
scripts fix print in CCSD 2021-11-06 14:36:54 +01:00
src add dynamic BSE2@GW 2023-07-10 14:50:16 +02:00
utils remove examples dir 2020-10-14 15:07:35 +02:00
.gitignore Setup QCaml 2020-10-08 10:12:14 +02:00
GoHu debugging BSE@GT 2021-10-15 22:32:22 +02:00
INSTALL.txt FC for MP3 2020-10-19 13:57:56 +02:00
LICENSE Create LICENSE 2020-06-04 18:35:51 +02:00
Makefile fix ninja 2020-10-14 08:22:48 +02:00
PyDuck.py remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
README.md Update README.md 2023-07-10 19:59:29 +02:00

README.md

QuAcK

Contributors: - Pierre-Francois Loos - Enzo Monino - Antoine Marie - Anthony Scemama

What is it?

Installation guide

The QuAcK software can be downloaded on GitHub as a Git repository

git clone https://github.com/pfloos/QuAcK.git

Then, one must define the variable QUACK_ROOT and install PySCF using pip

pip install pyscf

PySCF is used for the computation of one- and two-electron integrals.

Quick start