Automatize yambo calculations using python scripts
Python Shell
Latest commit 8b678df Feb 16, 2017 @henriquemiranda committed on GitHub Merge pull request #23 from alexandremorlet/master
[Scripts] Ref run inclusion

README.md

yambopy

Create automatic workflows for yambo using python

Documentation

You can read the documentation in: http://yambopy.readthedocs.org/en/latest/

Features

  • Create Yambo input files using a transparent python script
  • Collect the output data in .json files for posterior analysis
  • Plot the results using matplotlib
  • Create Quantum Espresso input files using python
  • Test suite
  • Tutorial

Tests

  • Generate input files and compare to reference
  • Generate input files, run the calculations using Quantum Espresso and Yambo
  • Plot the results using matplotlib

Requirements

TODO

  • Automatic convergence tests (increase a certain variable until the final result changes less than a certain threshold)

Authors

Additional collaborators:

  • Fulvio Paleari
  • Alexandre Morlet

The code is at an early stage of development, help us by sending bug reports, patches and suggestions!