Atomic Simulation Environment
=============================
ASE is a set of tools and Python modules for setting up, manipulating,
running, visualizing and analyzing atomistic simulations.
Webpage: http://wiki.fysik.dtu.dk/ase
Requirements
------------
* Python_ 2.6-3.5
* NumPy_ (base N-dimensional array package)
Optional:
* SciPy_ (library for scientific computing)
* For ``ase-gui``: PyGTK_ (GTK+ for Python) and Matplotlib_ (2D Plotting)
Installation
------------
Add ``~/ase`` to your $PYTHONPATH environment variable and add
``~/ase/tools`` to $PATH (assuming ``~/ase`` is where your ASE folder is).
Testing
-------
Please run the tests::
$ cd ~/ase
$ python3 setup.py test # takes 1 min.
and send us the output if there are failing tests.
Contact
-------
* Mailing lists: ase-users_ and ase-developers_
* IRC_: #ase on freenode.net
Please send us bug-reports, patches, code, ideas and questions.
Example
-------
Geometry optimization of hydrogen molecule with NWChem:
>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
positions=[[0, 0, 0],
[0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2, trajectory='h2.traj')
>>> opt.run(fmax=0.02)
BFGS: 0 19:10:49 -31.435229 2.2691
BFGS: 1 19:10:50 -31.490773 0.3740
BFGS: 2 19:10:50 -31.492791 0.0630
BFGS: 3 19:10:51 -31.492848 0.0023
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy() # ASE's units are eV and Å
-31.492847800329216
::
$ ase-gui h2.traj
.. _Python: http://www.python.org/
.. _NumPy: http://docs.scipy.org/doc/numpy/reference/
.. _SciPy: http://docs.scipy.org/doc/scipy/reference/
.. _Matplotlib: http://matplotlib.org/
.. _pygtk: http://www.pygtk.org/
.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
.. _ase-developers: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-developers
.. _IRC: http://webchat.freenode.net/?randomnick=0&channels=ase