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.

1. Clone and setup path

• Download and install the Anaconda Python Platform for Python 2.7 if you haven't already.
• 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 by typing the following command in the desired folder: git clone https://github.com/ReactionMechanismGenerator/ARC.git
• Add ARC to your local path in .bashrc: export PYTHONPATH=$PYTHONPATH:~/Path/to/ARC/ (make sure to change ~/Path/to/ARC/ accordingly)

2. Install dependencies

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

3. Generate RSA SSH keys

• Generate RSA SSH keys for your favorite server/s on which relevant ESS is installed. Instructions for generating RSA keys could be found here.

4. Define servers

• Make sure that the server/s address/es and your username under un in the servers dictionary in ARC/arc/settings.py are all updated.
• Update the submit scripts in ARC/arc/job/submit.py according to your servers' definitions.
• Copy the RSA SSH key path/s on your local machine to ARC/arc/settings.py in the servers dictionary under keys.

5. Associating software with servers

ARC has an automated radar feature that scans the servers it has access to, and discovers relevant ESS (electronic structure software) it is familiar with. In order for this feature to function, just make sure your .bashrc file on the server\s does not have an interactive shell check. If it does, disable it.

You can check only the radar feature using the ARC ESS diagnostics notebook.

If this feature does not work for you as expected, you can simply by-pass it by providing ARC an ess_settings dictionary.

6. Test

• Run the ARCDemo.ipynb to test ARC. This demo also shows different methods to define species for thermoproperties calculations.
• If you'd like, running continuous integration tests is done by typing make test in the ARC directory (after activating the environment)