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IFermi is a package for plotting Fermi surfaces and from *ab initio* calculation outputs. The main features include: 1. Plotting three-dimensional Fermi surfaces, with interactive plotting supported by [mayavi](https://docs.enthought.com/mayavi/mayavi/), [plotly](https://plot.ly/) and [matplotlib](https://matplotlib.org). 2. Plotting slices of three-dimensional Fermi surfaces along a specified plane. IFermi currently only supports VASP calculations but support for additional DFT packages will be added in the future. ## Example An example of the Fermi surface and a two-dimensional slice for MgB2 is shown below:  ## Usage The [online documentation](https://ajsearle97.github.io/IFermi/cli.html) provides a full description of the available options. To summarise, three-dimensional Fermi surfaces can be plotted from a `vasprun.xml` file using: ```bash ifermi ``` The two-dimensional slice of a Fermi slices along the plane specified by the miller indices (A B C) and distance d can be plotted from a `vasprun.xml` file using: ```bash ifermi --slice A B C d ``` ### Python interface Alternatively, IFermi can be controlled using the Python API. A full summary of the API is given in the [API introduction page](https://ajsearle97.github.io/IFermi/plotting_using_python.html) in the documentation. The core classes in IFermi are: - `Inerpolator`: to take a band structure on a uniform k-point mesh and interpolate it onto a denser mesh. - `FermiSurface`: to store isosurfaces and reciprocal lattice information. - `FermiSurfacePlotter`: to plot a Fermi surface from a `FermiSurface` object. A minimal working example to plot the Fermi surface from a `vasprun.xml` file is: ```python from pymatgen.io.vasp.outputs import Vasprun from ifermi.fermi_surface import FermiSurface from ifermi.interpolator import Interpolator from ifermi.plotter import FermiSurfacePlotter, show_plot, save_plot vr = Vasprun("vasprun.xml") bs = vr.get_band_structure() # interpolate the energies to a finer k-point mesh interpolator = Interpolator(bs) dense_bs, kmesh = interpolator.interpolate_bands(interpolation_factor=10) fs = FermiSurface.from_band_structure(dense_bs, kmesh, mu=0.0, wigner_seitz=True) plotter = FermiSurfacePlotter(fs) plot = plotter.get_plot(plot_type='plotly') save_plot(plot, "fermi-surface.png") # saves the plot to a file show_plot(plot) # displays an interactive plot ``` Note, if you're not running the example in a notebook then it must be proceeded by `if __name__ == '__main__':`. ## Installation IFermi can be installed with the command: ```bash pip install ifermi ``` IFermi is currently compatible with Python 3.5+ and relies on a number of open-source python packages, specifically: - [pymatgen](http://pymatgen.org) for parsing VASP calculation output. - [BoltzTrap2](https://gitlab.com/sousaw/BoltzTraP2) for band structure interpolation. - [matplotlib](https://matplotlib.org), [mayavi](https://docs.enthought.com/mayavi/mayavi/), and [plotly](https://plot.ly/) for three-dimensional plotting. ## Whatβs new? Track changes to IFermi through the [changelog](https://ajsearle97.github.io/IFermi/changelog.html). ## Contributing We greatly appreciate any contributions in the form of Pull Request. We maintain a list of all contributors [here](https://ajsearle97.github.io/IFermi/contributors.html). ## License IFermi is made available under the MIT License. ## Acknowledgements Alex Ganose for developing/improving code and documentation. Sinead Griffin for suggesting the project.