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Interface to the Atomic Simulation environment

“The Atomic Simulation environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.”

The AseCppaw interface integrates CP-PAW as calculator into the Atom Simulation Environment (ASE). CP-PAW input files can be created and manipulated from ASE parameters. CP-PAW tools like paw_do, paw_dosplot, paw_wave and paw_show can be executed within python and the graphical output changed with matplotlib arguments.



Manual/documentation createt with Doxygen


Example oriented on Chapter 2 of the CP-PAW Hands-On Course on First-Principles Calculations. It covers the same content while showing different ways how to use the AseCppaw interface.

CP-PAW Hands-On Course Chapter 2 example

Read CP-PAW manual

package/ase/start.txt · Last modified: 2023/01/25 13:35 by pkaiser

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