PyPL is a Python package for computing vibrationally resolved optical spectra of point defects, using atomic geometries and phonons obtained from density functional theory (DFT) calculations.
The tutorial and documentation are hosted on GitHub Pages.
Run pip install . in the main folder.
Yu Jin (jinyuchem@uchicago.edu)
Victor Yu (yuw@anl.gov)
Marco Govoni (mgovoni@unimore.it)
Giulia Galli (gagalli@uchicago.edu)
Please use the GitHub issue tracker for bug reports. Contributions to new features are welcome.