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
Ask for Help
You can directly contact me at liuyxpp@gmail.com.
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