AbiPy is a Python package to analyze the results produced by Abinit an open-source program for the ab-initio calculations of the physical properties of materials within Density Functional Theory and Many-Body perturbation theory. AbiPy also provides tools to generate input files and workflows to automate ab-initio calculations and typical convergence studies. AbiPy is interfaced with pymatgen thus allowing users to benefit from the different tools and python objects available in the pymatgen ecosystem.

AbiPy can be used in conjunction with matplotlib, pandas, seaborn, ipython and jupyter thus providing a powerful and user-friendly environment for data analysis and visualization. Check out the list of plotting scripts available in our AbiPy Gallery. To learn more about the integration between jupyter and AbiPy, visit our collection of notebooks or click the Launch Binder badge to start a Docker image with Abinit, AbiPy and all the other python dependencies required to run the code inside the jupyter notebooks. The notebook will be opened in your browser after building.

Note also that the majority of the post-processing tools available in AbiPy require Abinit output files in netcdf format so we strongly suggest to compile Abinit with netcdf support (use --with_trio_flavor="netcdf-fallback" at configure time to activate the internal netcdf library, to link Abinit against an external netcdf library please consult the configuration examples provided by the abiconfig package.

AbiPy is free to use. However, we also welcome your help to improve this library by making your own contributions. Please report any bugs and issues at AbiPy’s Github page.