Welcome to gyroid

Welcome to gyroid’s documentation.

About gyroid

gyroid is a python package that generates symmetry adapted basis functions (SABF) based on the point group of a unit cell.

It was originally implemented in the spirit of creating ordered structures from SABF as the initial guess for polymer self-consistent field theory (SCFT) calculations. Many of the algorithms are adopted from the software package pscf authored by David Morse, etc. written in Fortran.

Quick Start

1. Install

$ easy_install gyroid


$ 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

API Reference

For advanced usage of this package, or if you want to modify the package yourself (e.g. you can add unsupported piont group into the package by modifying gyroid.space_group.py module.), please refer to the full API documentation.

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