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A symmetry adapted basis function (SABF) generator.

Project description

gyroid is a python package that generates symmetry adapted basis functions based on the space group of a unit cell.

Quickstart

1. Install

$ easy_install gyroid

or

$ tar -xvf gyroid-xxx.tar.gz
$ cd gyroid-xxx
$ python setup.py install

Required packages:

  • numpy: it should be installed before installing gyroid.
  • scipy: use it to save data in Matlab mat format.
  • matplotlib: 2D Graphic plotting.
  • mayavi: it depends on many packages, e.g. VTK (compiled with python wrapper and shared library on). If you do not need the render_structure_3d functionality, simply ignore it.

2. Usage

Following is a typical usange of the package. It will produce a set of SABFs with point group Ia-3d (#230) in a cubic unit cell. The last line will syntheses a gyroid structure with all coefficients for SABF equal to 1.0, save the structure data into a Matlab mat file, show a screenshot of the rendered image and save the image in a file.

>>> import gyroid as gy
>>> import numpy as np
>>> N1,N2,N3 = 32,32,32
number of grids in each dimension of a unit cell
>>> uc = gy.UnitCell(3)
create a standard cubic unit cell with side length 1.0
>>> group = gy.Group(3,gy.BRAVAIS,uc.shape,"Ia-3d")
create a Ia-3d point group
>>> grid = gy.Grid(np.array([N1,N2,N3]),group)
create a collection of waves that are not canceled
>>> basis = gy.Basis(group,grid)
create the SABFs
>>> gy.render_structure_3d(basis,grid,N1,N2,N3,1.0)
create the gyroid structure and render it

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