ORCA-tools

Our collection of python tools for ORCA.

Installation

Clone this repository and run pip install . inside the main directory. If you want to always use the latest content of the repo you can use the 'developement' install of pip by running pip install -e .. Just doing git pull to get the latest content of the repo will then automatically result in the usage of the latest code without need to reinstall.

You can also use the latest release by installing it from PyPi:

pip install orcatools

Usage

You can either run python3 -m orcatools to use the command line interface, or import the needed features in your own scripts.

E.g. in a Jupyter notebook you can do

from orcatools.go import plot_orca_go
path = "path to your ORCA calculation"
plot_orca_go(filename="myjobname", presentation=True, path=path, show=True)

to also see your plots inside the notebook.