yambopy

Create automatic workflows for yambo and quantum espresso using python. Do pre/post-processing, data analysis and plotting for yambo and quantum espresso.

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 and Quantum Espresso input files from python
• Collect and manipulate the output data for analysis
• Automatic submissions of calculations (e.g., convergence workflows)
• Plot the results using matplotlib
• 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

• yambo (>4.0.0): http://www.yambo-code.org/
• numpy: http://www.numpy.org/
• scipy: https://www.scipy.org/
• matplotlib: http://matplotlib.org/
• netCDF4: http://unidata.github.io/netcdf4-python/
• Quantum Espresso (optional): http://www.quantum-espresso.org/
• Abipy (optional): https://abinit.github.io/abipy/

TODO

• Enhance modularisation (task-oriented instead of goal-oriented) to support wider developments.

Authors

• Henrique Pereira Coutada Miranda
• Alejandro Molina Sanchez
• Fulvio Paleari
• Alexandre Morlet

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