Introduction

Introduction#

Welcome to the AbiPy Jupyter Book! This book contains notebook-based documentation for AbiPy. This augments our Sphinx-based documentation with jupyter notebooks containing interactive tutorials and examples.

Additional examples are available on the:

Beginners should typically start with the three notebooks on Abipy objects, continue with the notebook on the GSR.nc output file (and possibly some of those focusing on other output files), and then examine the flows notebook.

AbiPy Objects#

Output files supported by AbiPy#

  • GSR.nc: File with ground-state results produced by SCF/NSCF runs.

  • HIST.nc: File produced by structural relaxations and MD runs

  • FATBANDS.nc: Plot electronic fatbands and L-projected DOS

  • DDB: Tools to analyze phonons

  • SIGRES.nc: How to analyze the results of \(GW\) calculations

  • MDF.nc: How to analyze the results of Bethe-Salpeter calculations

  • Lobster: How to analyze the output files produced by Lobster

  • ABIWAN.nc: How to analyze the Wannier90 wout file and the netcdf file produced by Abinit

AbiPy Workflows#

  • Flows: How to automate calculations with Flows, Works and Tasks

This notebook is complemented with the documentation on the TaskManager Configuration: How to specify options in manager.yml and scheduler.yml

Abinit + AbiPy Lessons#

This section discusses flows and vizualisation tools for the same topics as some standard ABINIT tutorials. Usually, the corresponding ABINIT tutorial has to be followed first. Sometimes there is also a large overlap with some of the previous AbiPy tutorials.