ST4SD: Simulation Toolkit for Scientific Discovery's repositories
st4sd-runtime-core
Create and deploy virtual-experiments - co-processing computational workflows
nanopore-adsorption-experiment
Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.
st4sd-runtime-k8s
Kubernetes operator for instantiating ST4SD virtual experiments on K8s.
nanopore-geometry-experiment
Uses the Zeo++ software package to calculate geometric properties of nanoporous materials.
st4sd-datastore
ST4SDs virtual-experiments metadata database
st4sd-registry-ui
A web interface for browsing virtual-experiments, tracking runs, and viewing logs.
st4sd-runtime-service
REST-API to create, start, and manage parameterised virtual experiment packages using ST4SD
band-gap-gamess
Provides quantum-based methods for calculating the band-gap of a molecule.
st4sd-examples
A set of notebooks and examples of how to use ST4SD APIs to launch, query, and retrieve experiments results.
configuration-generator-ani
Optimize a molecule using ANI and create a GAMESS input file using the result
excitation-energy-gamess
Provides quantum methods to calculate the excitation energy of molecules
st4sd-deployment
Helm chart to deploy the Simulation Toolkit for Scientific Discovery on OpenShift
flow-simulator-experiment
Capillary network experiments with ST4SD
st4sd-datastore-mongodb
Scripts to initialize the MongoDB backend of ST4SD datastore
st4sd-olm
An Operator Lifecycle Manager (OLM) operator to automate installing and upgrading ST4SD deployments on OpenShift clusters
st4sd-registry-backend
REST Proxy to the ST4SD Runtime Service used by the ST4SD Registry UI. Retrieve parameterised virtual-experiment packages, experiment instances, and view logs.
st4sd-runtime-k8s-input-s3
Utility to use as init-container for Pods that workflows.st4sd.ibm.com creates - retrieves files from S3
st4sd-runtime-k8s-monitoring
Side-car container for pods executing virtual experiments on Kubernetes
sum-numbers
Toy example to demonstrate a fork-join virtual experiment in ST4SD