This webinar will continue the discussion of open source software (OSS) opportunities within the scientific ecosystem to include the many cloud and local services available to OSS free of charge. The services to be discussed include continuous integration, code coverage, and static analysis. The presenters will demonstrate the usefulness of these tools and how a small time investment at the beginning is traded for long-term benefits. These services and ideas are agnostic to software language or HPC software application and should apply to any party interested in tools that help ease the burden of software maintenance.

Presenters

• Daniel Smith (Molecular Sciences Software Institute)
• Ben Pritchard (Molecular Sciences Software Institute)

Presenter Bios

Daniel Smith is Software Scientist at the Molecular Sciences Software Institute (MolSSI), whose goal is to serve as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. Daniel has a long history contributing to open-source scientific projects such as the popular NumPy and Psi4 packages while also emphasizing educational outreach through Software Carpentry and MolSSI’s educational activities. His current research interest focuses on community databases for quantum chemistry that will aid in next generation molecular force fields, AI research, and novel method performance assessment.

Ben Pritchard is a Software Scientist at the Molecular Sciences Software Institute (MolSSI), whose goal is to serve as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. Ben has a background in computational chemistry, receiving his Ph.D. from the University at Buffalo in 2013. He has a lifelong passion for computer programming, with current projects relating to accuracy and precision of computational chemistry calculations. He also has interests in long-term maintainability and reproducibility in the computational sciences.