Skip to main content

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

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

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

Project details


Download files

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

Source Distribution

ase-3.25.0.tar.gz (2.4 MB view details)

Uploaded Source

Built Distribution

ase-3.25.0-py3-none-any.whl (3.0 MB view details)

Uploaded Python 3

File details

Details for the file ase-3.25.0.tar.gz.

File metadata

  • Download URL: ase-3.25.0.tar.gz
  • Upload date:
  • Size: 2.4 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.0.1 CPython/3.10.12

File hashes

Hashes for ase-3.25.0.tar.gz
Algorithm Hash digest
SHA256 374cf8ca9fe588f05d6e856da3c9c17ef262dc968027b231d449334140c962c2
MD5 dea27ce87ebbe644c5c359d9ba4795d5
BLAKE2b-256 e8a15735ced2f159979f5b27c4083126b7796a5750cee6f027864e59818a5b76

See more details on using hashes here.

File details

Details for the file ase-3.25.0-py3-none-any.whl.

File metadata

  • Download URL: ase-3.25.0-py3-none-any.whl
  • Upload date:
  • Size: 3.0 MB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/6.0.1 CPython/3.10.12

File hashes

Hashes for ase-3.25.0-py3-none-any.whl
Algorithm Hash digest
SHA256 f9a5295e1154da355af04726d001fa76a311c076616d98e49cd9f34fc3afe188
MD5 2677c09aa1d20f719b6dc37dba796143
BLAKE2b-256 07f5007d993fcf3b051acb304d5402e0bd103fd20816b47dee9531bdbfb3aa0c

See more details on using hashes here.

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Fastly CDN Google Download Analytics Pingdom Monitoring Sentry Error logging StatusPage Status page