ase-koopmans

Atomic Simulation Environment for Koopmans

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

ASE for Koopmans is a modified version of ASE that contains modifications specific to Koopmans functionals. Ultimately we hope that these changes will be merged with the official version of ASE.

ASE-Koopmans was forked from ASE v3.20.0b1.

Webpage: https://koopmans-functionals.org/

Requirements

• 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)

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

For ASE

* Mailing list: ase-users_
* IRC_: #ase on freenode.net

Please send us bug-reports, patches, code, ideas and questions.

For Koopmans

• Mailing list: koopmans-users_

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

.. _Python: http://www.python.org/ .. _NumPy: http://docs.scipy.org/doc/numpy/reference/ .. _SciPy: http://docs.scipy.org/doc/scipy/reference/ .. _Matplotlib: http://matplotlib.org/ .. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users .. _koopmans-users: https://groups.google.com/g/koopmans-users .. _IRC: http://webchat.freenode.net/?randomnick=0&channels=ase