Macs in Chemistry

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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.

It requires

  • Python 2.7, 3.4-3.6
  • NumPy

Optional:

  • SciPy
  • For ase.gui: Matplotlib (2D Plotting)

It can be installed using PIP

pip install --upgrade --user ase

Full details of the MacOSX installation are here.


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