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.

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

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

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

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]." Zenodo. https://doi.org/10.5281/zenodo.8383954.

Surge - Apache-2.0 license

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

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.

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