Automated virtual experiment that calculates geometric properties of nanoporous materials using the Zeo++ software package.

• Launching the virtual experiment
• Using custom database of CIF files
• Help and Support
• Contributing
• License

First you need to import the virtual experiment in your ST4SD registry from the global ST4SD registry. You will then be able to start the parameterised package nanopore-geometry-experiment in your private ST4SD registry (see example notebook).

You may download the CIF files of your choosing to a PVC inside your OpenShift cluster (below we use the name nanopore-database-pvc), mount it as a volume and ask the virtual experiment instance to use the contents of the PVC as the contents of the nanopore-database application-dependency. You will also need to remove the line related to nanopore-database from the manifest.yaml to enable the use of the PVC.

file_names = [""]
payload = {
  "volumes": [{
        "type": {"persistentVolumeClaim": "nanopore-database-pvc"},
        "applicationDependency": "nanopore-database"
    }],
  # other fields
}
rest_uid = api.api_experiment_start("nanopore-geometry-experiment", payload)

Note: The example notebook shows a full example.

Please feel free to create an issue and alert the maintainers listed in the MAINTAINERS.md page.

We always welcome external contributions. Please see our guidance for details on how to do so.

This project is licensed under the Apache 2.0 license. Please see details here.