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@st4sd ST4SD: Simulation Toolkit for Scientific Discovery

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    22 repositories

    • st4sd-registry-ui

      Public
      A web interface for browsing virtual-experiments, tracking runs, and viewing logs.
      Vue
      •
      Apache License 2.0
      •2•3•0•0•Updated Jul 24, 2025Jul 24, 2025

    • st4sd-runtime-service

      Public
      REST-API to create, start, and manage parameterised virtual experiment packages using ST4SD
      Python
      •
      Apache License 2.0
      •0•3•0•0•Updated Jul 21, 2025Jul 21, 2025

    • st4sd-datastore

      Public
      ST4SDs virtual-experiments metadata database
      Python
      •
      Apache License 2.0
      •1•3•0•0•Updated Jul 11, 2025Jul 11, 2025

    • st4sd-runtime-core

      Public
      Create and deploy virtual-experiments - co-processing computational workflows
      Python
      •
      Apache License 2.0
      •0•10•0•0•Updated Jul 11, 2025Jul 11, 2025

    • st4sd-registry-backend

      Public
      REST Proxy to the ST4SD Runtime Service used by the ST4SD Registry UI. Retrieve parameterised virtual-experiment packages, experiment instances, and view logs.
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Jul 10, 2025Jul 10, 2025

    • st4sd-datastore-mongodb

      Public
      Scripts to initialize the MongoDB backend of ST4SD datastore
      Shell
      •
      Apache License 2.0
      •0•0•0•0•Updated Jul 10, 2025Jul 10, 2025

    • st4sd-olm

      Public
      An Operator Lifecycle Manager (OLM) operator to automate installing and upgrading ST4SD deployments on OpenShift clusters
      Go
      •
      Apache License 2.0
      •0•0•0•2•Updated Jul 4, 2025Jul 4, 2025

    • st4sd-deployment

      Public
      Helm chart to deploy the Simulation Toolkit for Scientific Discovery on OpenShift
      Shell
      •
      Apache License 2.0
      •0•0•0•0•Updated Jul 4, 2025Jul 4, 2025

    • overview

      Public
      Documentation website for the Simulation Toolkit for Scientific Discovery (ST4SD)
      MDX
      •
      Apache License 2.0
      •1•1•0•11•Updated Jun 20, 2025Jun 20, 2025

    • lammps

      Public
      Virtual experiment around the Large-scale Atomic/Molecular Massively Parallel Simulator
      0•0•0•0•Updated May 28, 2025May 28, 2025

    • band-gap-gamess

      Public
      Provides quantum-based methods for calculating the band-gap of a molecule.
      Python
      •
      Apache License 2.0
      •5•2•0•1•Updated Mar 24, 2025Mar 24, 2025

    • .github

      Public
      0•0•0•0•Updated Feb 14, 2025Feb 14, 2025

    • st4sd-examples

      Public
      A set of notebooks and examples of how to use ST4SD APIs to launch, query, and retrieve experiments results.
      Jupyter Notebook
      •
      Apache License 2.0
      •1•2•0•0•Updated Feb 12, 2025Feb 12, 2025

    • nanopore-adsorption-experiment

      Public
      Simulates molecular adsorption and diffusion on nanoporous materials.
      Python
      •
      Apache License 2.0
      •3•18•0•2•Updated Dec 13, 2024Dec 13, 2024

    • nanopore-geometry-experiment

      Public
      Uses the Zeo++ software package to calculate geometric properties of nanoporous materials.
      Python
      •
      Apache License 2.0
      •2•3•0•0•Updated Nov 4, 2024Nov 4, 2024

    • sum-numbers

      Public
      Toy example to demonstrate a fork-join virtual experiment in ST4SD
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 9, 2024Oct 9, 2024

    • st4sd-runtime-k8s-input-s3

      Public
      Utility to use as init-container for Pods that workflows.st4sd.ibm.com creates - retrieves files from S3
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 8, 2024Oct 8, 2024

    • st4sd-runtime-k8s

      Public
      Kubernetes operator for instantiating ST4SD virtual experiments on K8s.
      Go
      •
      Apache License 2.0
      •0•4•0•1•Updated Oct 8, 2024Oct 8, 2024

    • st4sd-runtime-k8s-monitoring

      Public
      Side-car container for pods executing virtual experiments on Kubernetes
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 8, 2024Oct 8, 2024

    • flow-simulator-experiment

      Public
      Capillary network experiments with ST4SD
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 5, 2024Jan 5, 2024

    • excitation-energy-gamess

      Public
      Provides quantum methods to calculate the excitation energy of molecules
      Python
      •
      Apache License 2.0
      •3•1•0•0•Updated Jul 3, 2023Jul 3, 2023

    • configuration-generator-ani

      Public
      Optimize a molecule using ANI and create a GAMESS input file using the result
      Python
      •
      Apache License 2.0
      •1•1•0•0•Updated Mar 21, 2023Mar 21, 2023