Skip to main content
Help us improve PyPI by participating in user testing. All experience levels needed!

Atomic Simulation Environment

Project description

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 2.7, 3.4-3.6
  • NumPy (base N-dimensional array package)

Optional:

  • SciPy (library for scientific computing)
  • For ASE’s GUI: Matplotlib (2D Plotting)

Installation

Add ~/ase to your $PYTHONPATH environment variable and add ~/ase/bin to $PATH (assuming ~/ase is where your ASE folder is).

Testing

Please run the tests:

$ ase test  # takes 1 min.

and send us the output if there are failing tests.

Contact

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 Ang
-31.492847800329216
$ ase gui h2.traj

Project details


Release history Release notifications

History Node

3.16.2

History Node

3.16.1

History Node

3.16.0

History Node

3.15.0

This version
History Node

3.14.1

History Node

3.14.0

History Node

3.13.0

History Node

3.13.0rc1

History Node

3.13.0b1

History Node

3.12.0

History Node

3.11.0

History Node

3.10.0

History Node

3.9.1

History Node

3.9.0

History Node

3.8.2

History Node

3.3.1

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Filename, size & hash SHA256 hash help File type Python version Upload date
ase-3.14.1-py2-none-any.whl (1.5 MB) Copy SHA256 hash SHA256 Wheel py2 Jun 28, 2017
ase-3.14.1.tar.gz (1.4 MB) Copy SHA256 hash SHA256 Source None Jun 28, 2017

Supported by

Elastic Elastic Search Pingdom Pingdom Monitoring Google Google BigQuery Sentry Sentry Error logging CloudAMQP CloudAMQP RabbitMQ AWS AWS Cloud computing Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page