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 on the Materials Science Community Forum.
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
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