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ASE

Description​

ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language.

From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed.

loading in ASE library​

ml use /hpcapps/lib-edda/modules/all/Core
ml use /hpcapps/lib-chem/modules/all 

ml load ASE