Stage-based scientific workflows for crystal unit cell identification
Project description
Introduction
flowws-unit-cell
is a set of modules to identify crystalline unit
cells. At a high level, this analysis proceeds in 4 steps:
- Manually select a clean, single grain of well-ordered particles
- Select three vectors specifying the periodic directions of the crystal
- Project the observations into the unit cell and cluster the resulting coordinates
- 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
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