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abipy

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abipy

Python package to automate ABINIT calculations and analyze the results.

  • 0.9.8
  • PyPI
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AbiPy is a Python library to analyze the results produced by ABINIT <https://www.abinit.org>, 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 <http://www.pymatgen.org> allowing users to benefit from the different tools and python objects available in the pymatgen ecosystem. The official documentation is hosted on github pages <http://abinit.github.io/abipy>. AbiPy can be used in conjunction with matplotlib <http://matplotlib.org>, pandas <http://pandas.pydata.org>, ipython <https://ipython.org/index.html> and jupyter <http://jupyter.org/>_ thus providing a powerful and user-friendly environment for data analysis and visualization. Check out our gallery of plotting scripts <http://abinit.github.io/abipy/gallery/index.html>_ and the gallery of AbiPy workflows <http://abinit.github.io/abipy/flow_gallery/index.html>. To learn more about the integration between jupyter and AbiPy, visit our collection of notebooks <http://nbviewer.ipython.org/github/abinit/abipy/blob/master/abipy/examples/notebooks/index.ipynb> and the AbiPy lessons <http://nbviewer.ipython.org/github/abinit/abipy/blob/master/abipy/examples/notebooks/lessons/index.ipynb>_. The latest development version is always available from https://github.com/abinit/abipy

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