Introduction

Overview

Computation plays an important role in materials science, engineering, nanotechnology, pharmaceutical research and many other research fields. Faster time to market, increased return on investment, and enabling new products are common reasons computation is used in product development. However, surveys have shown that moderate sized companies are only slowly adopting materials simulations and taking advantage of the potential increases in innovation and productivity.

Improving the adoption of computational chemistry software is addressed by developing a framework to help streamline complex simulation workflows involving one or more of the following: molecular dynamics, quantum chemistry simulations, molecular docking, kinetic monte-carlo and others. Chemistream is a user-friendly application capable of taking advantage of cloud computing resources, using the sub-package Makalii and combining HPC simulations into industry workflows using the STREAMM package developed at NREL.

Chemistream is a framework for managing complex HPC materials simulation workflows built on a JupyterLab framework. The philosophy of Chemistream is to use open-source Python packages and open-source simulation engines developed at national labs and the DOE to provide HPC resources in the cloud for small- and medium-sized industries.

We are seeking to improve simulations for
  • innovation in organic electronics (batteries, solar cells)

  • the product development cycle in materials processing companies

  • the drug discovery process in the pharmaceutical industry

By making cutting-edge, open-source software from the national labs easier to use, their entire user communities, including those in academia and at the national labs, will benefit as well.

Design

Chemistream combines the Makalii python package (developed by Tech-X), the STREAMM python package (developed by NREL) with HPC cloud containers (developed by Tech-X and UberCloud) in a user-friendly JupyterLab framework.

_images/chemistream-design-1.png

The hierarchical design of Chemistream allows users to take advantage of its functionality at a level that is most comfortable for them:

  • Command-line Users Chemistream can be used as simply a way to manage a remote cluster and install the desired software. Users can then login to their remote cluster on the command-line in much the same way as logging on to an HPC cluster at NERSC or a national lab

  • Workflow Users Chemistream can launch remote notebooks in the cloud that implement a workflow that is tailored to their simulation/modeling needs. These workflows manage cloud resources, as well as simulation job setup, monitoring and analysis

  • Power Users Chemistream is essentially a toolkit. Power users use any part of this toolkit in a remote HPC cloud computing environment and take advantage of the library level functionality provided by STREAMM and proprietary Chemistream code. In short, ‘Power Users’ can write their own workflows.

  • All of the above The Chemistream interface allows a user to have a command line terminal, pre-written workflows and user-defined workflows running all at the same time. Mix and match the levels to meet your needs.