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Popular pages
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GPAW: DFT and beyond within the projector-augmented wave method — GPAW
Atom-centered basis-functions (lcao) >>> # H2-molecule example: >>> import numpy as np >>> from ase import Atoms >>> from gpaw import GPAW, PW >>> h2 = Atoms('H2', [(0, 0, 0), (0, 0, 0.74)]) >>> h2.ce...
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Atomic Simulation Environment — ASE documentation
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...
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CAMD Wiki pages
CAMD Wiki pages: At some point in the future the ReadTheDocs pages will become the authoritative documentation pages.
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Installation - Atomic Simulation Environment
Installation The new ASE version 3 package, unless you have a very good reason for using the old ASE version 2. Warning due to the unmaintained Numeric package, ASE2 does not work on 64-bit systems wi...