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
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
Release files for ase-koopmans 0.1.13
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