ase

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_ 3.8 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/ .. _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