PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Code Releases Activity

Update README.md

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-07-10 20:04:25 +02:00 committed by GitHub
parent d76ff8224f
commit 7732f14852
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 7 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
README.md
View File

@ -16,16 +16,21 @@ 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](https://pyscf.org) using `pip`
Then, one must define the variable `QUACK_ROOT`. For example,
```
export QUACK_ROOT=$HOME/Work/QuAcK
```
You must also install [PySCF](https://pyscf.org) (for example using `pip`)
```
pip install pyscf
```
PySCF is used for the computation of one- and two-electron integrals.
PySCF is used for the computation of one- and two-electron integrals (mainly).
# Quick start
```
QuAcK 💩 % cd $QUACK_ROOT
QuAcK 💩 % python3 PyDuck.py -h
usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ