This is currently a rudimentary patch to the Atomic Simulation Enviroment (ASE) to allow for the use of Orca simulations. Simply copy these files into their respective folders and you should be all set to go. The examples folder shows example code, and the xyz folder has example xyz files needed for these codes.

To install everything, first install pip, then the ASE library, then copy this git repo to the ASE python code.

To install orca, please go to their website here, register an account, and follow their instructions to install.

To install pip, follow the guidelines here. Simply put, you'll download "get-pip.py" and then run it using python.

After installing pip, you'll be able to install ASE easily:

pip install --upgrade --user ase

In linux, you'll find the python files in a folder such as:

~/.local/lib/python2.7/site-packages/ase

cd ~/.local/lib/python2.7/site-packages/ase/
git init
git remote add origin git@github.com:hherbol/ase_orca.git
git fetch --all
git reset --hard origin/master

You might have to change the orca path in calculators/orca.py if, upon attempting to run an example script, it crashes. This is due to the fact that the orca path needs to be filled out fully (especially when doing multiple processors).