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Showing all 72 active repositories, sorted by stars
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
machine learning interatomic potentials aiida plugin
PAM module OAuth2 Device flow
Various benchmarks used to inform PSyclone optimisations
Scripts and Utilities for querying and updating information in Netbox
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
DL_PY2F: A library for Python-Fortran interoperability
Data and codes used in Boy et al. (2025) - Quantum molecular structure encoding
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
An AiiDA plugin for the ChemShell multiscale computational chemistry software package.
Goldilocks convergence tools and best practices for numerical approximations in Density Functional Theory calculations
LFRic Infrastructure
A collection of charts and values deployed on STFC Cloud Clusters
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
A Repository for storing helm charts created for the STFC Cloud
Repo for "Fundamentals of Cloud Computing: Introduction to Docker and GitHub Actions for ML apps" Explain course
Example configuration repository for Azimuth deployments.
simple tools to merge simulations and exafs simulations, heavy dependent on xraylarch
automation for HV migration
A catch-all repo for utilities used by the STFC Openstack Cloud
ML models to predict k-point distance for goldilocks project
A GPU Monitoring and Carbon Calculation Tool for Benchmarks
Batree: An MFEM-based SPM, SPMe and P2D solver
UKCA CertWizard certificate management client
Builders for various cloud images
An AiiDAlab app for the DL_POLY molecular dynamics software package.
A bespoke pack for SCD Cloud containing elements for managing Openstack and supporting infrastructure
Commonly used components for ALC managed AiiDAlab plugins
Repository for documentation website maintained by STFC Scientific Computing Department Federating Service Team to support the users of IRIS IAM and SKA IAM
LFRic Applications
AiiDA workflow plugin for the DL_POLY molecular dynamics software
AiiDA plugin for running EXAFS calculations using FEFF.
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.
A tool to extract orientational anisotropies and transfer correlations from Molecular Dynamics (MD) simulations of reactive systems.
Tools for generating accessible ZFS snapshots for serving immutable data
Grafana Dashboards for the STFC Cloud
A Python Package to better search for Openstack Resources.
This repository contains all information related to data generation and training models for Goldilocks
GitHub action to check version.txt files are updated correctly.
Spack's community package recipes
A set of training docs and code used for cloud workshops and training
Collect xrootd monitoring and send to Elasticsearch
Standalone tracer advection benchmark from NEMO with 3D array and 1D array versions.
Pure Storage OpenMetrics exporter for FlashBlade
A collection of random hacks associated with certificates and/or crypto