Introduction
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.. image:: https://raw.githubusercontent.com/Design-By-Fundamentals-UKAEA/UPXO/dev/wikidocs/assets/logo/upxo_logo_and_banner.png
   :alt: UPXO logo and banner
   :align: center

**UPXO (UKAEA Poly-XTAL Operations)** is an open-source Pythonic computational framework for generating,
analysing, manipulating, meshing, visualising, and exporting representative polycrystalline grain structures
for materials science. Although primarily developed for applications pertaining to multi-scale computational
studies of nuclear structural materials, it can also solve a wide range of such problems in the Aerospace
and Automobile sectors.

UPXO can enable you to create complex **2D and 3D poly-crystalline grain-structures** suitable for Finite
Element (FE) simulations, microstructure characterisation, and data-driven materials research.

Funding: This work has been funded by STEP, a major technology and infrastructure programme led by
UK Industrial Fusion Solutions Ltd (UKIFS), which aims to deliver the UK's prototype fusion power plant
and a path to the commercial viability of fusion.

A dedicated wiki has been created to help users. Please find it
`here <https://github.com/Design-By-Fundamentals-UKAEA/UPXO/wiki>`_.

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Core Capabilities
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- **Generation of grain structures** — Voronoi type and Monte-Carlo simulation type.
- **Characterisation and Analysis** — morphology, texture, and topological.
- **Manipulation Tools** — feature removal, introduction, modification and replacement.
- **Representativeness Assessment** — morphology, texture, and topological.
- **FE Meshing** — grain boundary geometry conformant and non-conformant Finite Element meshes.
- **Data Interface** — import, export, and management of grain structure data.
- **Visualisation** — tools for plotting 2D and 3D microstructures.

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Microstructures Supported
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UPXO can produce a broad range of synthetic grain structures, including:

- Equiaxed polycrystals generated from tessellation methods
- Elongated and directionally structured grains
- Hierarchical microstructures such as lath-based morphologies
- Multi-scale grain arrangements

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Applications
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UPXO is intended to cater to the needs of research involving microstructure-based modelling of structural materials.

**Nuclear materials research**
   Synthetic microstructures can be generated for nuclear fusion relevant structural materials, enabling
   computational investigations of irradiation-induced degradation and microstructural evolution.

**Aerospace and automotive materials**
   Non-equiaxed, gradient grain morphologies representative of manufacturing processes such as rolling,
   extrusion, forging, additive manufacturing, and welding may be produced in UPXO.

**Data-driven materials modelling**
   Large ensembles of statistically representative microstructures can be generated and analysed,
   supporting machine-learning approaches and surrogate modelling.

**Research in grain growth kinetics**
   Researchers can take advantage of the easy-to-use pipelines and templates to run existing or custom
   Potts model Monte-Carlo simulation algorithms. The frameworks provide multiple entry points to study
   grain growth kinetics: energetics, ensemble properties of space partitioning (statistical —
   morphological, topological and spatial).

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Contributors
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- **Dr. Sunil Anandatheertha** — UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- **Dr. Vikram Phalke** — UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- **Dr. Chris Hardie** — UK Atomic Energy Authority (UKAEA), Culham, Oxfordshire, OX14 3DB, UK
- **Dr. Eralp Demir** — University of Oxford, Parks Road, Oxford, OX1 3PJ, UK

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License
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UPXO is distributed under the **GNU General Public License v3.0 (GPL-3.0)** for open-source and academic use.

Companies, industrial users, and other organisations wishing to use UPXO in **commercial or proprietary
applications** may obtain a separate commercial license.

For commercial licensing enquiries, please contact:

- **Dr. Sunil Anandatheertha** — vaasu.anandatheertha@ukaea.uk
- **Dr. Chris Hardie** — chris.hardie@ukaea.uk