Features & Capabilities

PYTHON scripts are automatically generated when a calculation for a compute engine is set up. These scripts can be used to run simulations on a series of systems. Scripts can be written to provide additional functionality in MAPS, such as building molecules or analyzing molecular dynamics trajectories etc.

Summary

MAPS contains an embedded Python interpreter and an integrated development environment. Most of the MAPS functionality which is accessible through the user interface and the entire Chemistry Data Model are accessible to python scripts running within MAPS.

Scripting is the solution of choice for repetitive tasks such as building a library of related systems or running a sequence of simulations on multiple molecules. Using the provided Qt libraries, results of simulations can be presented graphically.

A Python script is automatically generated whenever the user sets up a simulation in MAPS. These auto-generated scripts can also be used as the basis for writing scripts which automate multistep simulations. For example, a script can combine a geometry optimization using a force field-based method with a geometry optimization using a quantum chemical program and then followed by the calculation of some properties.

PYTHON SCRIPTING in MAPS can extend the standard toolbars and have their own graphical user interface so that users can invoke scripted functionality in a natural and efficient manner.