httk-analyse

This site documents specifically the httk-analyse module. For the full documentation of httk₂ as a whole, see docs.httk.org.

httk-analyse is a httk₂ module for convex-hull analysis. Its generic API constructs immutable float64 lower hulls; its materials-science API turns compositions, energies, and structures into phase diagrams.

Quick links

• API reference: Reference

• Generic lower hulls: Generic lower convex hulls

• Materials phase diagrams: Materials phase diagrams

• CrysViz structure viewer: CrysViz structure viewer

• Examples notebook: Convex-hull and phase-diagram examples

Install

Preferably work in a Python virtual environment, then do:

git clone https://github.com/httk/httk-analyse
cd httk-analyse
python -m pip install -e .

Usage example

from httk.analyse.generic import LowerConvexHull

hull = LowerConvexHull([(0.0,), (0.5,), (1.0,)], [0.0, -1.0, 0.0])
assert tuple(hull.hull_indices) == (0, 1, 2)

Documentation

• Generic lower convex hulls
  • Build a one-dimensional hull
  • Decompositions and supported segments
  • Solver selection
• Materials phase diagrams
  • Build a binary diagram
  • Plotting
• CrysViz structure viewer
• Reference
  • httk.analyse
• Convex-hull and phase-diagram examples
  • A binary phase diagram
  • Incremental building and unknown energy
• API Reference
  • httk.analyse