The AMOS Gateway in 2025: A Hub for Computational Atomic, Molecular, and Optical Science*

An international group of atomic, molecular, and optical theorists are continuing to develop the Atomic, Molecular, and Optical Science Gateway (AMOSGateway) [1], a computational portal where researchers and educators can access a synergistic, full-scope platform for computational AMOS. The AMOS Gateway currently hosts ten state-of-the-art software suites for computing atomic spectra, transition probabilities, electron and positron collision and photoionization processes, including short-pulse intense-field laser-atom/molecule interactions. It is powered by an advanced cyberinfrastructure based on opensource Apache Airavata framework to enable a flexible and easy-to-use platform for the broad AMOS community, as well as interested users who are not computational AMOS scientists. The software suites are accessed directly on the gateway, where they have been compiled on several NSF-supported compute systems. The AMOS Gateway has benefitted from several major increases in functionality over the past few years, including new user interfaces for several software suites [2,3], added plotting functionality, and access to a greater variety of compute resources. In this presentation we will report on the current status of the gateway, present hands-on demonstrations for use cases that are of interest to the broader AMOS community, and comment on future developments planned for the AMOS Gateway.

 

[1] https://amosgateway.org/

[2] S. Pamidighantam, D. De Silva, M. Christie, B. Schneider, A. Scrinzi, and S. Mhatre, PEARC '23, Association for Computing Machinery, New York, NY, USA, 237–241 (2023)

[3] T. Wolcott, K. Bartschat, S. Pamidighantam, B. I. Schneider, K. R. Hamilton, J. Chem. Phys. 7 (2024) 132501