mirror of https://github.com/abinit/abipy.git
34 lines
2.1 KiB
ReStructuredText
34 lines
2.1 KiB
ReStructuredText
========
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Overview
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========
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AbiPy is a Python_ package to analyze the results produced by Abinit_
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an open-source program for the ab-initio calculations of the physical properties of materials
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within Density Functional Theory and Many-Body perturbation theory.
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AbiPy also provides tools to generate input files and workflows to automate
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ab-initio calculations and typical convergence studies.
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AbiPy is interfaced with pymatgen_ thus allowing users to
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benefit from the different tools and python objects available in the pymatgen ecosystem.
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AbiPy can be used in conjunction with matplotlib_, pandas_, seaborn_,
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ipython_ and jupyter_ thus providing a powerful and user-friendly environment for data analysis and visualization.
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Check out the list of plotting scripts available in our :ref:`plot-gallery`.
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To learn more about the integration between jupyter_ and AbiPy, visit `our collection of notebooks
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<https://nbviewer.jupyter.org/github/abinit/abitutorials/blob/master/abitutorials/index.ipynb>`_
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or click the **Launch Binder** badge to start a Docker image with Abinit, AbiPy and all the other python dependencies
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required to run the code inside the jupyter notebooks.
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The notebook will be opened in your browser after building.
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.. AbiPy supports both Python 2.7 as well as Python >= 3.4.
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.. Note however that Python 2.7 is more intensively tested than py3k, especially at the level of workflows.
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.. We hence still recommend py2.7 if you plan to run automatic calculations with AbiPy.
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Note also that the majority of the post-processing tools available in AbiPy require Abinit output files in
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netcdf_ format so we strongly suggest to compile Abinit with netcdf support
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(use ``--with_trio_flavor="netcdf-fallback"`` at configure time to activate the internal netcdf library,
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to link Abinit against an external netcdf library please consult the configuration examples
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provided by the abiconfig_ package.
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AbiPy is free to use. However, we also welcome your help to improve this library by making your own contributions.
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Please report any bugs and issues at AbiPy's `Github page <https://github.com/abinit/abipy>`_.
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