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=============================
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Atomic Simulation Environment
=============================

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The Atomic Simulation Environment (ASE) is a set of tools and Python_
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modules for setting up, manipulating, running, visualizing and analyzing
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atomistic simulations.  The code is freely available under the :ref:`GNU LGPL
license <license info>`.
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.. _Python: http://www.python.org
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ASE provides interfaces to different codes through :mod:`Calculators
<ase.calculators>` which are used together with the central
:mod:`Atoms <ase.atoms>` object and the many available algorithms in
ASE.

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>>> # Example: structure optimization of hydrogen molecule
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>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
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...            positions=[[0, 0, 0],
...                       [0, 0, 0.7]])
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>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2)
>>> 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()
-31.492847800329216

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Supported :mod:`Calculators <ase.calculators>`:
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|abinit| |Asap| |Atomistica| |CASTEP| |CP2K| |CRYSTAL| |deMon| |dftb|
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|elk| |exciting| |EMT|
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|fhi-aims| |fleur| |gpaw| |gromacs|
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|hotbit| |jacapo| |jdftx| |lammps| |nwchem|
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|octopus| |onetep| |openmx| |q_espresso| |siesta| |turbomole| |vasp|
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:mod:`~ase.calculators.amber`
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:mod:`DMol³ <ase.calculators.dmol>`
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Gaussian_
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:mod:`Grimme DFT-D3 <ase.calculators.dftd3>`
:mod:`~ase.calculators.gulp`
Mopac_
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:mod:`~ase.calculators.tip3p`
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:mod:`~ase.calculators.qmmm`
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`Reference publication on ASE <https://doi.org/10.1088/1361-648X/aa680e>`__


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Please go through this check-list to figure out if you need to convert your
old ASE trajectory files to the modern file-format:

.. image:: static/oldtraj.png
    :align: center

See how to identify and convert old trajectory files here: :ref:`convert`.

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.. _news:

News
====

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* :ref:`ASE version 3.17.0 <releasenotes>` released (12 November 2018).

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* :ref:`ASE version 3.16.2 <releasenotes>` released (5 June 2018).

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* :ref:`ASE version 3.16.0 <releasenotes>` released (21 March 2018).

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* :ref:`ASE version 3.15.0 <releasenotes>` released (28 September 2017).

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* Bugfix release: :ref:`ASE version 3.14.1 <releasenotes>` (28 June 2017).

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* :ref:`ASE version 3.14.0 <releasenotes>` released (20 June 2017).

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* :ref:`Reference paper <cite>` in
  J. Phys. Condens. Matter:
  `The Atomic Simulation Environment | A Python library for working with
  atoms <https://doi.org/10.1088/1361-648X/aa680e>`__
  (7 June 2017).

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* :ref:`ASE version 3.13.0 <releasenotes>` released (7 February 2017).

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* Psi-k *Scientific Highlight Of The Month*:
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  `The Atomic Simulation Environment | A Python library for working with
  atoms <http://psi-k.net/download/highlights/Highlight_134.pdf>`__
  (20 January 2017).

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* :ref:`ASE version 3.12.0 <releasenotes>` released (24 October 2016).

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* :ref:`ASE version 3.11.0 <releasenotes>` released (10 May 2016).

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* :ref:`ASE version 3.10.0 <releasenotes>` released (17 March 2016).

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* Web-page now uses the `Read the Docs Sphinx Theme
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  <https://github.com/snide/sphinx_rtd_theme>`_ (20 February 2016).

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* The source code is now on https://gitlab.com/ase/ase (18 September 2015).

* :ref:`ASE version 3.9.1 <releasenotes>` released (21 Juli 2015).

* :ref:`ASE version 3.9.0 <releasenotes>` released (28 May 2015).

* :ref:`ASE version 3.8.0 <releasenotes>` released (22 October 2013).

* :ref:`ASE version 3.7.0 <releasenotes>` released (13 May 2013).

* :ref:`ASE version 3.6.0 <releasenotes>` released (24 February 2012).

* Bugfix release: :ref:`ASE version 3.5.1 <releasenotes>` (24 May 2011).

* :ref:`ASE version 3.5.0 <releasenotes>` released (13 April 2011).

* :ref:`ASE version 3.4.1 <download_and_install>` released (11 August 2010).

* :ref:`ASE version 3.4 <download_and_install>` released (23 April 2010).

* :ref:`ASE version 3.3 <download_and_install>` released (11 January 2010).

* :ref:`ASE version 3.2 <download_and_install>` released (4 September 2009).

* ASE has reached revision 1000 (16 July 2009).

* :ref:`ASE version 3.1.0 <download_and_install>` released (27 March 2009).

* Improved :mod:`ase.vibrations` module: More accurate and
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  possibility to calculate :ref:`infrared` (13
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  March 2009).

* :ref:`ASE version 3.0.0 <download_and_install>` released (13 November 2008).

* Asap_ version 3.0.2 released (15 October 2008).

* An experimental abinit interface released (9 June 2008).

* Thursday April 24 will be ASE documentation-day.  Ten people from
  CAMd/Cinf will do a "doc-sprint" from 9 to 16.  (17 Apr 2008)

* The new ASE-3.0 Sphinx_ page is now up and running!  (2 Apr 2008)

* A beta version of the new ASE-3.0 will be used for the
  electronic structure course at CAMd_.  (10 Jan 2008)

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Contents
========
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.. toctree::

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    about
    install
    tutorials/tutorials
    ase/ase
    cmdline
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    tips
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    gallery/gallery
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    releasenotes
    contact
    development/development
    faq
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.. |abinit| image:: static/abinit.png
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   :target: ase/calculators/abinit.html
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   :align: middle
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.. |Asap| image:: static/asap.png
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   :target: http://wiki.fysik.dtu.dk/asap
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.. |Atomistica| image:: static/atomistica.png
   :target: https://github.com/Atomistica/atomistica
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.. |CASTEP| image:: static/castep.png
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   :target: ase/calculators/castep.html
   :align: middle
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.. |CP2K| image:: static/cp2k.png
   :target: ase/calculators/cp2k.html
   :align: middle
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.. |CRYSTAL| image:: static/crystal.png
   :target: ase/calculators/crystal.html
   :align: middle
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.. |deMon| image:: static/demon.png
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   :target: ase/calculators/demon.html
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   :align: middle
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.. |elk| image:: static/elk.png
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   :target: http://elk.sourceforge.net/
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.. |EMT| image:: static/emt.png
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   :target: ase/calculators/emt.html
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.. |exciting| image:: static/exciting.png
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   :align: middle
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.. |dftb| image:: static/dftb.png
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   :target: ase/calculators/dftb.html
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.. |fhi-aims| image:: static/fhi-aims.png
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   :target: ase/calculators/FHI-aims.html
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   :align: middle
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.. |fleur| image:: static/fleur.png
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   :target: ase/calculators/fleur.html
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.. |gpaw| image:: static/gpaw.png
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   :target: http://wiki.fysik.dtu.dk/gpaw
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.. |gromacs| image:: static/gromacs.png
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   :target: ase/calculators/gromacs.html
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   :align: middle
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.. |hotbit| image:: static/hotbit.png
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   :target: https://github.com/pekkosk/hotbit
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   :align: middle
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.. |jacapo| image:: static/jacapo.png
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   :target: ase/calculators/jacapo.html
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.. |jdftx| image:: static/jdftx.png
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   :target: http://jdftx.org/ASE.html
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   :align: middle
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.. |lammps| image:: static/lammps.png
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   :target: ase/calculators/lammps.html
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   :align: middle
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.. |nwchem| image:: static/nwchem.png
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   :target: ase/calculators/nwchem.html
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   :align: middle
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.. |octopus| image:: static/octopus.png
   :target: ase/calculators/octopus.html
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.. |onetep| image:: static/onetep.png
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   :target: ase/calculators/onetep.html
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   :align: middle
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.. |openmx| image:: static/openmx.png
   :target: ase/calculators/openmx.html
   :align: middle
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.. |q_espresso| image:: static/espresso.png
   :target: ase/calculators/espresso.html
   :align: middle
   :scale: 50
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.. |siesta| image:: static/siesta.png
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   :target: ase/calculators/siesta.html
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   :align: middle
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.. |turbomole| image:: static/tm_logo_l.png
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.. |vasp| image:: static/vasp.png
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   :target: ase/calculators/vasp.html
   :align: middle
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.. _Gaussian: http://www.gaussian.com/
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.. _Mopac: ase/calculators/mopac.html
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.. _Sphinx: http://sphinx.pocoo.org
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.. _Asap: http://wiki.fysik.dtu.dk/asap
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.. _CAMd: http://www.camd.dtu.dk