asetk

Toolkit for working with atomic and electronic structure data, built on top of the Atomistic Simulation Environment (ASE) for atomic structures.

Formats supported:

• CP2K: STM simulation, STS simulation, wave function extrapolation, reading of energy levels from CP2K output, .MOLog and .pdos files
• IGOR Pro: Reading and writing of .itx files
• Quantum ESPRESSO: Reading of some aspects from data.xml, convert intermediate format to .cube
• Yambo: Reading of ndb.QP, yambo output and o.qp files
• BerkeleyGW: Reading parts of eps0mat.h5
• Gaussian Cube Format: Reading, writing, slicing, averaging, rolling, plotting

See the scripts/ subdirectory for all stand-alone command line scripts (and run script.py -h to find out what it does).

Installation requirements

• Python 2.7.5 or greater - www.python.org
• NumPy 1.9 or greater - www.numpy.org
• SciPy 0.14 or greater - www.scipy.org
• matplotlib 1.4 or greater - matplotlib.org
• ASE 3.8.1 or greater - wiki.fysik.dtu.dk/ase

Installation instructions

Let $asetk_root be the directory containing the scripts/ and asetk/ subdirectories

# 1. Let python know where to find asetk
echo "export PYTHONPATH=$PYTHONPATH:$asetk_root" >> ~/.bashrc
# 2. Add scripts to your system PATH
echo "export PATH=$PATH:$asetk_root/scripts" >> ~/.bashrc

source ~/.bashrc

License information

The toolkit is released under the MIT license. Note that ASE is released under the GNU Lesser General Public License (LGPL).

If your scientific publication has benefited from the use of asetk, please consider an acknowledgement through the following citation

Talirz, L., asetk, version 0.3; https://github.com/ltalirz/asetk

Contact information

Contact leopold.talirz@gmail.com for any questions.