Prismatic - Python and Bash


Table of Contents

Examples

Within the source code of Prismatic is an “examples” folder that contains some example scripts of how one might run simulations using Prismatic. There is a mixture of Python examples use PyPrismatic and bash shell scripts using prismatic. Both tools are accessing the exact same underlying code – they just provide different entry points. Use whatever you feel most comfortable with.

PyPrismatic: Using Prismatic through Python

Instructions for installing PyPrismatic may be found at here

To run a simulation with PyPrismatic, you simple create a Metadata object, adjust the parameters, and then execute the calculation with the go method. A list of adjustable parameters is in the About section. These parameters can either be set with keyword arguments when constructing the Metadata object, or directly with the . operator. A simple example script utilizing both methods of setting parameters follows where the hypothetical input atomic coordinate information exists in the file “myInput.XYZ”, the electron energy is set to 100 keV, and a 3x3x3 unit cell tiling is desired. The remaining parameters will be set to the default values (the toString() method can be used to print out all of the current settings).

import pyprismatic as pr
meta = pr.Metadata(filenameAtoms="myInput.XYZ", E0=100e3)
meta.tileX = meta.tileY = meta.tileZ = 3
meta.go()