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
- Python 3.6 or later
- NumPy (base N-dimensional array package)
- SciPy (library for scientific computing)
Optional:
- For ASE's GUI: Matplotlib (2D Plotting)
- tkinter (for ase.gui)
- Flask (for ase.db web-interface)
Add ~/ase to your $PYTHONPATH environment variable and add ~/ase/bin to $PATH (assuming ~/ase is where your ASE folder is).
Please run the tests:
$ ase test # takes 1 min.and send us the output if there are failing tests.
Please send us bug-reports, patches, code, ideas and questions.
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