Installing ARC

Note: ARC was only tested on Linux machines (Ubuntu 18.04.1 LTS). It might work on Mac's, but we don't expect it to work on Windows due to its dependencies.

1. Clone and setup path

• Download and install the Anaconda Python Platform for Python 2.7
• Get git if you don't have it already by typing sudo apt-get install git in a terminal.
• Clone this repository to your local machine: git clone https://github.com/ReactionMechanismGenerator/ARC.git
• Add ARC to your local path in .bashrc: export PYTHONPATH=$PYTHONPATH:~/Path/to/ARC/ (,ake sure to change ~/Path/to/ARC/ accordingly)

2. Install dependencies

• Install the latest version of RMG (which has Arkane) and activate the RMG environment (usually called rmg_env). It is reccomended to follow the Developer installation by source using Anaconda instructions.
• Install other requirements in from the requirements.txt in ARC: pip install -r requirements.txt

3. Generate RSA SSH keys

• Generate RSA SSH keys to your favorite server/s on which relevant ESS is installed. Instructions for generating RSA keys could be found here.
• Copy the RSA SSH key path/s to ARC/arc/settings.py in the servers dictionary under "keys".

4. Define servers

• Make sure that the server/s address/es and your username under "un" in the above servers dictionary are all updated.
• Update all additional dictionaries in ARC/arc/settings.py (e.g., software_server, submit_command, delete_command...) if needed.
• Update the submit scripts in ARC/arc/job/submit.py according to your servers' definitions.

5. Test

• Run the ARCDemo.ipynb to test ARC. This demo also shows different methods to define species for thermoproperties calculations.