AI Article Synopsis
- The Dalton Project offers a unified access platform for quantum chemistry codes like Dalton, LSDalton, and the PyFraME package used for complex molecular environment analysis.
- The platform is built in Python, allowing for seamless communication and interaction among libraries, providing users with accessible intermediate data in NumPy array format.
- It supports complex computational tasks and future software development within the Dalton community, facilitating tasks like environment fragmentation and sampling of biochemical systems.
Article Abstract
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package 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 the resulting 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.
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| http://dx.doi.org/10.1063/1.5144298 | DOI Listing |
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