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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_ 3.9 or later
* NumPy_ (base N-dimensional array package)
* SciPy_ (library for scientific computing)
* Matplotlib_ (2D Plotting)
Optional:
* Flask_ (for ase.db web-interface)
* spglib_ (for symmetry operations)
Installation
------------
To install the latest release:
::
pip install ase
To install the development version:
::
pip install git+https://gitlab.com/ase/ase.git
Testing
-------
Please run the tests::
$ ase test # takes 1 min.
and send us the output if there are failing tests.
Contact
-------
* Mailing list: ase-users_
* Chat: Join the ``#ase`` channel on Matrix_, also accessible via the Element_ webclient.
* There is an `ASE forum <https://matsci.org/c/ase/36>`_ on
the `Materials Science Community Forum <https://matsci.org/>`_.
Feel free to create Merge Requests and Issues on our GitLab page:
https://gitlab.com/ase/ase
For regular support, please use the mailing list or chat rather than GitLab.
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 Ang
-31.492847800329216
This example requires NWChem to be installed.
::
$ 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/
.. _flask: https://pypi.org/project/Flask/
.. _spglib: https://github.com/spglib/spglib
.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
.. _Matrix: https://matrix.to/#/!JEiuNJLuxedbohAOuH:matrix.org
.. _Element: https://app.element.io/#/room/#ase:matrix.org
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