Software Development and Educational Efforts at the Molecular Sciences Software Institute
DescriptionSoftware tools form the foundation of computational molecular science (CMS), a discipline that plays a prominent role in many fields, including physics, chemistry, materials science, and chemical engineering. The Molecular Sciences Software Institute (MolSSI), funded by the United States National Science Foundation and based at Virginia Tech, serves software development efforts in computational molecular and materials science. The Institute promotes open-source software in CMS and develops software that addresses challenges such as data generation, interoperability, and reproducibility. Some examples of software developed and maintained by the MolSSI include the Basis Set Exchange, the Quantum Chemistry Archive (QCArchive), and the Molecular Orbital Package (MOPAC). MolSSI also offers educational training and resources on programming and software development aimed at early career researchers through online materials, workshops, and summer schools. In this talk, I will discuss software development challenges in CMS, recommend best practices for developing scientific software in CMS, and give an overview of software development and educational efforts at MolSSI.
TimeTuesday, June 2712:30 - 13:00 CEST