Speaker: Simen Reine
Title: The Dalton Project
Abstract: This talk will give a brief overview of the Dalton Project. The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME library for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays and result data are extracted, analyzed, and visualized. Complex computational protocols that may for instance arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.
The Dalton Project marks a paradigm change in the software engineering practices for the Dalton ecosystem. From the developer’s perspective, we are taking steps to make it easier to develop, sustain, and maintain a large general-purpose software ecosystem for first-principles quantum molecular modeling of complex systems, and, from the user’s perspective, we are modifying the design of the user interface to enable new access and interaction patterns.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.