UK Public Sector Code by Organisation

An open-source library built on Qiskit for quantum machine learning tasks at scale on quantum hardware and classical simulators

PSyclone is a source-to-source Fortran compiler designed to programmatically optimise, parallelise and instrument HPC applications via user-provided transformation scripts.

This project maintains and develops a Fortran parser called fparser2 written purely in Python which supports Fortran 2003 and some Fortran 2008. A legacy parser fparser1 is also available but is not supported. The parsers were originally part of the f2py project by Pearu Peterson.

Tools for machine learnt interatomic potentials

A script to pull devices from Netbox into LibreNMS

machine learning interatomic potentials aiida plugin

PAM module OAuth2 Device flow

Various benchmarks used to inform PSyclone optimisations

Quantum Assembly Compiler

Scripts and Utilities for querying and updating information in Netbox

Data and codes used in Boy et al. (2025) - Quantum molecular structure encoding

DL_PY2F: A library for Python-Fortran interoperability

Goldilocks is an app https://goldilocks.streamlit.app/ for generation of input file for pw.x QE calculation (ML prediction of k-points is the main feature)

MCP-server exposing ML models for prediction of kpoints distance / kpoints grid for SCF DFT calculations trained on QE data for 3D crystalline inorganic materials

ML training and evaluation protocols and models for Goldilocks: k-point prediction, metallicity classification and more.

alc ux project

An AiiDAlab plugin for ChemShell based workflows

Contains pre-set Cluster API values optimised for STFC Cloud deployments

Fork of ws4e's fork of dag's original codebase with additional patches trimmed down for use by STFC RAL Tier-1

Goldilocks convergence tools and best practices for numerical approximations in Density Functional Theory calculations

A collection of charts and values deployed on STFC Cloud Clusters

LFRic Infrastructure

Batree: An MFEM-based SPM, SPMe and P2D solver

A Repository for storing helm charts created for the STFC Cloud

A code to compute various dynamical correlation functions from MD trajectories of (non-)reactive systems, whose sizes are compatible with DFT. See a more detailed description in the README.md file

AiiDA workflow plugin for the DL_POLY molecular dynamics software

simple tools to merge simulations and exafs simulations, heavy dependent on xraylarch

An AiiDA plugin for the ChemShell multiscale computational chemistry software package.

A catch-all repo for utilities used by the STFC Openstack Cloud

Example configuration repository for Azimuth deployments.

ML models to predict k-point distance for goldilocks project

Repo for "Fundamentals of Cloud Computing: Introduction to Docker and GitHub Actions for ML apps" Explain course

automation for HV migration

A GPU Monitoring and Carbon Calculation Tool for Benchmarks

AiiDAlab UI app for the aiida-cif2j workflows.

A bespoke pack for SCD Cloud containing elements for managing Openstack and supporting infrastructure

UK eScience Certificate Authority website

A Python Package to better search for Openstack Resources.

Builders for various cloud images

UKCA CertWizard certificate management client

Commonly used components for ALC managed AiiDAlab plugins

Prototype AiiDA plugin using PythonJob to interface with Phonon/INS packages

LFRic Applications

crappy library wrapper around openstack commands

Use U-Net to reconstruct LES fields to DNS resolution in plasma physics

Grafana Dashboards for the STFC Cloud

AiiDA plugin for running EXAFS calculations using FEFF.

A tool to extract orientational anisotropies and transfer correlations from Molecular Dynamics (MD) simulations of reactive systems.

A software tool that generates atomistic models of electrified interfaces automatically, together with input files for Density Functional Theory (DFT) simulations of such interfaces, including the possibility of grand-canonical DFT.

This program performs post-processing of EQCM data to the purpose of electrochemical characterization and building of atomistic models compatible with experiments.

This is an automatic tool to fit atomistic correlations using the GNUPLOT software. The fitting parameters are used to extract information of the orientational dynamics and transfer events.

Thin and vendor agnostic layer to access, control and monitor underlying on-prem or cloud quantum computers

An AiiDAlab app for the DL_POLY molecular dynamics software package.

Generate Warewulf configuration from Netbox

The XRootD central repository

Scripts and stuff used with HTCondor at RAL

Repository for documentation website maintained by STFC Scientific Computing Department Federating Service Team to support the users of IRIS IAM and SKA IAM

Tools for generating accessible ZFS snapshots for serving immutable data

Pure Storage OpenMetrics exporter for FlashBlade