PLAMS (Python Library for Automating Molecular Simulation) is a collection of tools that aim at providing powerful, flexible and easily extendable Python interface to molecular modeling programs. It takes care of input preparation, job execution, file management and output processing as well as helps with building more advanced data workflows.
When you publish results in the scientific literature that were obtained with programs of the ADF package, you are required to include references to the program package with the appropriate release number, and a few key publications.
- For calculations with PLAMS:
- PLAMS, written by Michał Handzlik, http://www.scm.com