Automatize yambo calculations using python scripts
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README.md

yambopy

Create automatic workflows for yambo using python.

Yambo official website: http://www.yambo-code.org/

Yambo Github page: https://github.com/yambo-code/yambo

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

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