Scripting tutorials

PLAMS

PLAMS (Python Library for Automating Molecular Simulation) is a collection of tools that provide powerful, flexible, and easily extendable Python interfaces to molecular modeling programs. This library takes care of input preparation, job execution, file management and output processing as well as helps with building more advanced data workflows.

These tutorials assume some familiarity with

  • Python programming language (version 2.7)
  • Unix command-line shells like bash
  • The ADF and DFTB programs of the ADF modeling suite

Important notes before starting the tutorials

  • Make sure that the ADF modeling suite is installed and that the ADFBIN environment variable is correctly set (ADFBIN should contain the path to the ADF modeling suite bin directory). You can test this by typing $ADFBIN/plams -h in a terminal: this should print PLAMS’ help message. If this is not the case (e.g. No such file or directory), you need to set up the environmental variable $ADFBIN (see the Linux Quickstart guide for details).
  • PLAMS is an open source library, but in order to run the tutorials’ example scripts you will need a license for the computational engines ADF and DFTB. Contact license@scm.com for further questions.

Tutorials