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=====
About
=====
ASE is an Atomic Simulation Environment written in the
Python_ programming language with the aim of setting up, steering, and
analyzing atomistic simulations. The ASE has been constructed with a
number of "design goals" that make it:
- **Easy to use**:
Setting up an atomistic total energy calculation or molecular
dynamics simulation with ASE is simple and straightforward. ASE can
be used via a :mod:`graphical user interface <ase.gui>`, :ref:`cli`
and the Python language. Python scripts are
easy to follow (see :ref:`what is python` for a short introduction).
It is simple for new users to get access to all of the functionality
of ASE.
- **Flexible**:
Since ASE is based on the Python scripting language it is possible
to perform very complicated simulation tasks without any code modifications.
For example, a sequence of calculations may be performed with
the use of simple "for-loop" constructions. There exist ASE modules for
performing many standard simulation tasks.
- **Customizable**:
The Python code in ASE is structured in modules intended for
different purposes. There are :mod:`ase.calculators` for calculating
energies, forces and stresses, :mod:`ase.md` and :mod:`ase.optimize` modules
for controlling the motion of atoms, :mod:`constraints <ase.constraints>`
objects and filters for performing :mod:`nudged-elastic-band <ase.neb>`
calculations etc. The modularity of the object-oriented code make it
simple to contribute new functionality to ASE.
- **Pythonic**:
It fits nicely into the rest of the Python world with
use of the popular NumPy package for numerical work
(see :ref:`numpy` for a short introduction). The
use of the Python language allows ASE to be used both interactively
as well as in scripts.
- **Open to participation**:
The CAMPOS Atomic Simulation Environment is released under the GNU
Lesser General Public License version 2.1 or any later version. See
the files :git:`COPYING` and :git:`COPYING.LESSER` which accompany
the downloaded files, or see the license at GNU's web server at
http://www.gnu.org/licenses/. Everybody is invited to
participate in using and :ref:`developing the code <devel>`.
.. _Python: http://www.python.org
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