2021 Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Eric Jankowski, Boise State University

Co-Chair

Utkarsh Kapoor, Oklahoma State University

Presentations

03:30 PM

(39a) The Molecular Simulation Design Framework (MoSDeF) Project: A Collaboration Towards Transparent, Reproducible, Usable By Others, Extensible (TRUE) Simulations
Co D. Quach, Ray Matsumoto, Parashara Shamaprasad, Justin Gilmer, Ryan S. DeFever, Ramanish Singh, Brad Crawford, Eric Jankowski, Arthi Jayaraman, Jeremy Palmer, Edward Maginn, Joshua Anderson, Sharon C. Glotzer, Joern Siepmann, Jeffrey Potoff, Christopher Iacovella, Ákos Lédeczi, Clare McCabe, Peter Cummings

03:46 PM

(39b) Testing and Validation of an Automated Iterative Boltzmann Inversion (IBI) Code
Lilian Johnson, Frederick Phelan

04:00 PM

(39c) Screening of Organic Photovoltaic Morphologies Enabled By Mosdef Tools, Continuous Integration, and Test-Driven Development.
Jenny Fothergill, Chris Jones, Matthew Jones, Michael Henry, Justin Gilmer, Ryan S. DeFever, Edward Maginn, Clare McCabe, Peter Cummings, Eric Jankowski

04:16 PM

(39d) How a Quantum Computer Could Solve a Microkinetic Model
Shreyas Addamane Pallathadka, Eric Walker, Anand Prabhu, Sri Charan Simha Velpur, Mary Sharmila Rongali

04:32 PM

(39e) Performant Python Extensions in HOOMD-Blue Version 3.0
Brandon Butler, Joshua Anderson, Sharon Glotzer

05:04 PM

(39g) GOMC-MoSDeF: A Module for Generating the Required Files for Conducting Monte Carlo Simulations via the GOMC and MoSDeF Software
Brad Crawford, Jeffrey Potoff

05:20 PM

(39h) Aiidalab, an Ecosystem for Developing, Executing, and Sharing Scientific Workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt, Leopold Talirz, Carl Simon Adorf, Casper W. Andersen, Edward Ditler, Dou Du, Daniele Passerone, Berend Smit, Giovanni Pizzi, Carlo A. Pignedoli, Nicola Marzari

05:36 PM

(39i) Signac: Data Management and Workflows for the Molecular Sciences
Bradley Dice, Brandon Butler, Sharon C. Glotzer