flowws-unit-cell 0.1.0

Stage-based scientific workflows for crystal unit cell identification

Introduction

flowws-unit-cell is a set of modules to identify crystalline unit cells. At a high level, this analysis proceeds in 4 steps:

1. Manually select a clean, single grain of well-ordered particles
2. Select three vectors specifying the periodic directions of the crystal
3. Project the observations into the unit cell and cluster the resulting coordinates
4. Detect the space group and center the system accordingly

flowws-unit-cell implements this workflow interactively in the desktop or jupyter notebook as a set of modules using flowws-analysis.

Installation

Install flowws-unit-cell from source:

pip install git+https://github.com/glotzerlab/flowws-unit-cell.git#egg=flowws-unit-cell

API Documentation

Browse more detailed documentation online or build the sphinx documentation from source:

git clone https://github.com/glotzerlab/flowws-unit-cell
cd flowws-unit-cell/doc
pip install -r requirements.txt
make html