Software
Scientific software development plays a central role in our research group. Along with the ongoing research, we have developed various scientific computing software to carry out the actual tasks. The software are coded in various programming languages, such as Julia, C/C++, Python, Matlab, and Fortran. Currently, we are almost exclusively using Julia for new projects.

Some listed software are open sourced. More will be open sourced as they become mature. Please check our github.com account for the latest updates.

Polyorder.jl ★ Scattering.jl PhaseDiagram.jl Polymer.jl PolymerArchitecture.jl CubicHermiteSpline.jl
MakiePublication.jl ★ PolymerArchitectureMakie.jl mpltex
PolyOrder cheb++ scftpy chebpy PyDiagram gyroid NGPy

Scientific Computing

Polyorder.jl

A pure Julia implementation of polymer self-consistent field theory

Features

  • Support arbitrary noncyclic chain architectures
  • Modern acceleration algorithms (Anderson mixing, GMRES)
  • Support 1D, 2D, and 3D unit cells
  • RPA analysis support

Links

Scattering.jl

Julia package for computing scattering and diffraction of nanoparticles

Features

  • Form factor calculations
  • Structure factor calculations
  • Translation and rotation operations

Links

PhaseDiagram.jl

Julia package for computing phase diagrams of block copolymers

Features

  • Microphase separation diagrams
  • Macrophase separation diagrams

Polymer.jl

Common interface for describing polymer systems

Installation

1
2

julia> ]
pkg> add Polymer

Links

PolymerArchitecture.jl

Graph representation of polymer architectures

Features

  • Automatic identification of equivalent sub-architectures
  • Integration with Polymer.jl

CubicHermiteSpline.jl

Cubic Hermite spline interpolation for 1D and 2D data

Features

  • Univariate and bivariate interpolation
  • Gradient calculations

Installation

1
2

julia> ]
pkg> add CubicHermiteSpline

Links

Utility

MakiePublication.jl

Publication quality figures using Makie.jl

Features

  • Custom themes for major publishers
  • 15 color palettes
  • Hollow markers support

Links

PolymerArchitectureMakie.jl

Visualization of polymer architectures using GraphMakie.jl

Features

  • Integration with PolymerArchitecture.jl
  • Customizable visual styles

mpltex

Python package for creating publication-quality plots

Features

  • ACS style plots
  • Presentation and web styles
  • Tableau color scheme

Links

Legacy

PolyOrder

C++ library for polymer self-consistent field theory (deprecated)

Features

  • Non-orthogonal unit cell support
  • Weakly charged polymers support

cheb++

C++ library for Chebyshev polynomials

Features

  • Chebyshev differential matrix
  • Clenshaw-Curtis quadrature

Links

scftpy

Python package for polymer SCFT calculations

Features

  • Confined polymer simulations
  • Polymer brush simulations

Links

chebpy

Python package for spectral methods of PDEs

Features

  • Chebyshev series construction
  • Fast Chebyshev transform

Links

PyDiagram

Python package for generating phase diagrams

Features

  • Polyorder and PolyFTS file support
  • Free energy analysis
  • Phase boundary plotting

gyroid

Python package for symmetry adapted basis functions

Features

  • 1D, 2D and 3D symmetry groups
  • Structure renderer

Links

NGPy

Web application for nucleation and growth simulations

Features

  • Online simulation and analysis
  • Web framework for custom applications

Links