nfdi4chem/cloud-surge repository overview

⁠Overview of Cloud Surge

Massively parallel computation of chemical spaces in cloud environments with Surge.

To demonstrate the efficient utilization of Surge in cloud environments such as GKE, we provide a set of Docker images, GKE Platform configurations and other scripts for constructing large databases.

⁠Documentation

https://steinbeck-lab.github.io/cloud-surge/⁠

⁠Installation

GKE Deployment Instructions: https://steinbeck-lab.github.io/cloud-surge/deployment.html⁠

Local setup: https://steinbeck-lab.github.io/cloud-surge/installation.html⁠

⁠Citation

Venkata, C., Yirik, M. A., Sharma, N., Rajan, K., McKay, B. D., Neumann, S., & Steinbeck, C. (2023). cloud-surge (Version v1.0.0-beta) [Computer software]. https://doi.org/10.5281/zenodo.8383954⁠

⁠License

Surge⁠ - Apache-2.0 license⁠

This project (Cloud - Surge⁠) is licensed under the MIT License - see the LICENSE⁠ file for details

⁠Maintained by

Cloud Surge⁠ and Surge⁠ are developed and maintained by the Steinbeck group⁠ at the Friedrich Schiller University⁠ Jena, Germany. The code for this web application is released under the MIT license⁠.

  

⁠Acknowledgments

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)⁠ under the National Research Data Infrastructure – NFDI4Chem⁠ – Project number: 441958208.