Skip to content

jboes/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 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

About

A fork of ASE from GitLab

Resources

License

Unknown and 2 other licenses found

Licenses found

Unknown
LICENSE
GPL-2.0
COPYING
LGPL-2.1
COPYING.LESSER

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages