ase2

Version 0.1

Introduction:Generel introduction to ASE
Python:Introduction to the python programming language
Atoms:Definitions of atoms
ListOfAtoms:Definition of collections of atoms
Units:How units are handled in ASE
Calculators:Introduction to the ASE Calculator object
Dynamics:Structure optimization and molecular dynamics.
Trajectories:Trajectories for atomic positions and related information from molecular dynamics.
IO:Support for different file formats.
Visualization:Visualization of various kinds.
Filters:Filters for keeping atoms fixed, Nudged Elastic Band filter and more.
Tools:ASE collection of tools.
Utilities:ASE utility functions: Baysean Error Estimate. Geometry transformations. Fitting of equations of state. Crystal structure setup modules.
Analysis:Various kind of Analysis, including vibrational analysis, STM simulation, Bader Analysis and more.
Observer pattern:
 A frequent used design pattern in object oriented programming.
Electronic Structure:
 Classes for electronic structure analysis.