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

Dependency	Optional
matplotlib	false
numpy	false
scipy	false
coverage	true
flake8	true
mypy	true
pillow	true
pytest	true
pytest-xdist	true
ruff	true
spglib	true
sphinx	true
sphinx_rtd_theme	true
types-docutils	true
types-PyMySQL	true

Package profile

ase

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