aiida-aimall#
An AiiDA plugin package to integrate the AIMAll software suite. Automate workflows integrating Gaussian calculations with AIMAll, or with any computational chemistry software that can be run through the command line. Workflows and controllers are provided to enable automation, starting with even just a SMILES string to generate geometries using RDKit, then perform Gaussian calculations, then AIMAll. Workflows to generate substituent parameters as defined by the authors are also provided.
Get started
Instructions to install, configure and setup the plugin package.
Tutorials
Easy examples to take the first steps with the plugin package.