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        "description": "PyEELS - Python EELS simulation package\n=======================================\n\nPyEELS is a package for simulation Electron Energy Loss Spectra from model band structures. It can both be used as tool within education or comparison to experimental results.\n\nThe use of the package can be seen as threefold:\n1. Creating real space crystal models\n2. Create/generate band structures in reciprocal space\n3. Simulate EELS on the model band structures\n\nCreating real space crystal models\n==================================\n\nThe crystal defines much of the reciprocal band structure, a model of the crystal is thus important if a realistic band structure is to be generated.\nSome parameters defined in the crystal are important for the reciprocal space calculation (i.e. Tight Binding) \n\nExample usage:\n\n```python\nfrom pyeels import Crystal, Atom, Orbital\nimport numpy as np\n\nmyCrystal = Crystal(lattice=np.array([\n\t\t\t[1, 0, 0],\n\t\t\t[0, 1, 0],\n\t\t\t[0, 0, 1]])\n\nmyAtom = Atom(number=1, position=[0,0,0])\nmyAtom.add_orbital(Orbital(label=\"s\", onsite=\"-2\")\n\nmyCrystal.add_atom(myAtom)\n```\n\n\nBand structures in reciprocal space\n===================================\n\nThe band structure can either be generated by a Tight Binding model (based on [PythTB](http://physics.rutgers.edu/pythtb/)) or parabolic bands.\n\n\nExample usage:\n```python\nfrom pyeels import ParabolicBand\n\nmyCrystal_pb = ParabolicBand(myCrystal)\n\nmyCrystal_pb.set_grid(mesh=25)\n\n# Affects the band structure in myCrystal\n# Creates two parabolic bands with a direct band gap of 1\nmyCrystal_pb.set_parabolic(energy_offset=0, effective_mass=[-1, -1, -1], k_center=[0, 0, 0])\nmyCrystal_pb.set_parabolic(energy_offset=1, effective_mass=[ 1,  1,  1], k_center=[0, 0, 0])\n\n# Visualization of the bands\nmyCrystal_pb.bandstructure()\n```\n\n\t\n\t\n\t\nSimulation of EEL-spectrum from the model system\n================================================\n\nThe band structure gives the basis of the EEL-spectrum of a crystal. This simulation package lets you adjust all parameters in order to examine the effect of different features.\nThe outcomming signal is a [hyperspy](http://hyperspy.org/) signal, that can be investigated real time.\n\nExample usage:\n\n```python\nfrom pyeels import EELS\n\nmySystem = EELS(myCrystal)\nmySystem.temperature = 0    # Absolute zero\nmySystem.fermienergy = 0.5  # Placing the fermi level at center of the band gap\n\nmySystem.set_meta(\n\tname=\"My test sample\", \n\tauthor=[\"Supervisor\", \"Student\"], \n\ttitle=\"myCrystal\", \n\tnotes=\"This model is just an example.\" \n\t)\n\n# The resolution of the diffraction zone, (can relate to the CCD-resolution)\nmySystem.set_diffraction_zone() #No input autogenerates a zone\n\nmySignal = mySystem.calculate_eels_multiproc(energyBins=np.linspace(0,4,50))\n\nmySignal.plot()\n```\n\n\n",
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