upxo package

Module contents

UPXO — UKAEA Poly-XTAL Operations

UPXO is an open-source Python framework for generating, analysing, manipulating, meshing, visualising, and exporting representative polycrystalline grain structures for materials science.

It is primarily developed for multi-scale computational studies of nuclear structural materials but applies equally to aerospace, automotive, and data-driven materials research.

Quick Start

UPXO grain structure simulations are driven by an Excel dashboard file that holds all simulation parameters. The minimal workflow is:

from upxo.ggrowth.mcgs import mcgs

pxt = mcgs(input_dashboard='path/to/input_dashboard.xls')
pxt.simulate()
pxt.detect_grains()

tslice = pxt.m[-1]          # last saved Monte-Carlo step
gs = pxt.gs[tslice]         # grain structure at that step

gs.char_morph_2d(
    use_version=2,
    npixels=True,
    aspect_ratio=True,
    solidity=True,
    make_skim_prop=True,
)
print(gs.prop.head())       # pandas DataFrame of grain properties

See the Getting Started and Workflows pages for annotated step-by-step examples.

Package Structure

The UPXO package is organised into the following sub-packages:

Grain structure generation

  • upxo.ggrowth — Monte-Carlo grain growth simulation (Potts model, 2D and 3D)

  • upxo.pxtal — Core grain structure classes and temporal-slice data model

  • upxo.grids — Grid construction and management

  • upxo.algorithms — Low-level MC iteration algorithms

Grain characterisation and operations

Crystal structure and orientation

Meshing

  • upxo.meshing — Conformant and non-conformant FE mesh generation

Visualisation

  • upxo.viz — 2D and 3D plotting (matplotlib, pyvista)

Data interfaces

Geometry and spatial entities

Supporting utilities

  • upxo._sup — Internal data handlers, type validators, and utility functions

Key Concepts

Labelled Feature Image (LFI / lgi)

A NumPy integer array where every element holds the integer ID of the grain it belongs to. This is the fundamental data representation of a grain structure in UPXO. Grain IDs are 1-based; 0 is reserved for background.

Time slice (tslice / gsid)

A single saved snapshot of the grain structure at a given Monte-Carlo step. pxt.m is the list of saved step indices; pxt.gs[tslice] retrieves the corresponding mcgs2_grain_structure object.

mcgs2_grain_structure

The per-time-slice container. Holds the labelled grain image (gs.lgi), the number of detected grains (gs.n), per-grain morphological properties (gs.prop), and neighbour data (gs.neigh_gid).

See the Key Concepts page for a full explanation.

Further Reading

Subpackages

Submodules