Introduction

Introduction#

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

Additional examples are available in the:

Beginners should start with the three notebooks on AbiPy objects, continue with the notebook on the GSR.nc output file (and possibly with those on the other output files), and then move on to 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 by the documentation on the TaskManager Configuration, which explains how to specify options in manager.yml and scheduler.yml.

Abinit + AbiPy Lessons#

This section presents flows and visualization tools for some of the topics covered by the standard ABINIT tutorials. Usually, the corresponding ABINIT tutorial should be followed first. Some lessons also overlap significantly with the previous AbiPy tutorials.