(710g) Open Chemistry, Avogadro and Jupyter: User Friendly Frontends
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Thursday, November 1, 2018 - 4:55pm-5:10pm
Extension of the Python software kernels and web interface with chemistry specific capabilities results in a software environment. The development of frontends is important to foster wider adoption, the use of reproducible electronic notebooks offers an environment where simulation steps can be shared accurately, and robustly. The use of collaborative editing capabilities offers the peer-to-peer review of the complete process from initial chemical coordinates to final results. A data-centric environment, with Python scripting, web programming interfaces, and modern web visualization widgets creates an environment that can be used for teaching, research, and wider dissemination.
The development of an open ecosystem of tools will be described, with open programming interfaces that feature working reference implementations. The best way to make molecular simulation more mainstream is to embrace these modern, data-centric user interfaces, use modern, documented file formats for exchange, and to make all steps of the process transparent. Software containers are used to package computational codes, and to run them using cloud or high-performance computing resources. Improved standardization of file formats will make it easier to add more codes, and open systems enable extension by simulation code developers, researchers, developers, and instructors.