The increasing availability of cloud computing services for science has changed the way scientific code can be developed, deployed, and run. Many modern scientific workflows are capable of running on cloud computing resources. Consequently, there is an increasing interest in the scientific computing community in methods, tools, and implementations that enable moving an application to the cloud and simplifying the process, and decreasing the time to meaningful scientific results. In this paper, we have applied the concepts of containerization for portability and multi-cloud automated deployment with industry-standard tools to three scientific workflows. We show how our implementations provide reduced complexity to portability of both the applications themselves, and their deployment across private and public clouds. Each application has been packaged in a Docker container with its dependencies and necessary environment setup for production runs. Terraform and Ansible have been used to automate the provisioning of compute resources and the deployment of each scientific application in a Multi-VM cluster. Each application has been deployed on the AWS and Aristotle Cloud Federation platforms. Variation in data management constraints, Multi-VM MPI communication, and embarrassingly parallel instance deployments were all explored and reported on. We thus present a sample of scientific workflows that can be simplified using the tools and our proposed implementation to deploy and run in a variety of cloud environments. CCS Concepts: • Applied computing → Astronomy; Earth and atmospheric sciences; Environmental sciences; • Computing methodologies → Distributed computing methodologies; • General and reference → Evaluation; • Software and its engineering → Cloud computing; • Computer systems organization → Cloud computing.

Container technologies such as Docker have become a crucial component of many software industry practices especially those pertaining to reproducibility and portability. The containerization philosophy has influenced the scientific computing community, which has begun to adopt -and even develop -container technologies (such as Singularity). Leveraging containers for scientific software often poses challenges distinct from those encountered in industry, and requires different methodologies. This is especially true for HPC. With an increasing number of options for HPC in the cloud (including NSF-funded cloud projects), there is strong motivation to seek solutions that provide flexibility to develop and deploy scientific software on a variety of computational infrastructures in a portable and reproducible way. The flexibility offered by cloud services enables virtual HPC clusters that scale on-demand, and the Cyberinfrastructure Resource Integration team in the XSEDE project has developed a set of tools which provides scalable infrastructure in the cloud. We now present a solution which uses the Nix package manager in an MPI-capable Docker container that is converted to Singularity. It provides consistent installations, dependencies, and environments in each image that are reproducible and portable across scientific computing infrastructures. We demonstrate the utility of these containers with cluster benchmark runs in a self-scaling virtual cluster using the Slurm scheduler deployed in the Jetstream and Aristotle Red Cloud OpenStack clouds. We conclude this technique is useful as a template for scientific software application containers to be used in the XSEDE compute environment, other Singularity HPC environments, and cloud computing environments.

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