How to set up the morack-bin

Simply clone this repository to your $HOME directory on JUSTUS 2 by running the command:

git clone https://github.com/paul-meiners/morack-bin.git

Add the following to the end of your $HOME/.bashrc file to set up with the included setPATH.sh script:

source $HOME/morack-bin/setPATH.sh

You will need to reload .bashrc by starting a new session for the changes to take effect.

Alternatively, you can just copy individual scripts to your $HOME/bin directory or similar, e.g. like this:

wget https://raw.githubusercontent.com/paul-meiners/morack-bin/refs/heads/main/suborca.sh

The above example downloads the raw contents of suborca.sh to your current working directory.

Make the script executable with chmod +x and ensure its directory is on your $PATH for easy execution.

Included scripts and what they do

     smiles2xyz.sh      Creates an optimized .xyz file from a SMILES string using OpenBabel and xTB.

     suborca.sh            Automates the submission of ORCA calculations to the SLURM scheduler.

     thermorca.sh        Takes an ORCA output file and reads out thermodynamic information.