enh: enabled phonon-bandstructure calculation without TSHS files

tfrederiksen / inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

https://tfrederiksen.github.io/inelastica

GNU Lesser General Public License v3.0

33 stars 16 forks source link

enh: enabled phonon-bandstructure calculation without TSHS files #45

Closed zerothi closed 6 years ago

zerothi commented 6 years ago

Now the Phonons.py code "forgets" the TSHS files if they are not there. This may be useful when one is only interested in bandstructure calculations.

Additionally this commit changes the Phonons.py code to be Py3 compliant.

tfrederiksen commented 6 years ago

Great!