2021 Annual Meeting

Session: Software Engineering in and for the Molecular Sciences

Chair

Jankowski, E., Boise State University

Co-Chair

Kapoor, U., 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
Quach, C. D., Matsumoto, R., Shamaprasad, P., Gilmer, J., DeFever, R. S., Singh, R., Crawford, B., Jankowski, E., Jayaraman, A., Palmer, J., Maginn, E., Anderson, J., Glotzer, S. C., Siepmann, J., Potoff, J., Iacovella, C., Lédeczi, Á., McCabe, C., Cummings, P.

03:46 PM

(39b) Testing and Validation of an Automated Iterative Boltzmann Inversion (IBI) Code
Johnson, L., Phelan, F. Jr.

04:00 PM

(39c) Screening of Organic Photovoltaic Morphologies Enabled By Mosdef Tools, Continuous Integration, and Test-Driven Development.
Fothergill, J., Jones, C., Jones, M., Henry, M., Gilmer, J., DeFever, R. S., Maginn, E., McCabe, C., Cummings, P., Jankowski, E.

04:16 PM

(39d) How a Quantum Computer Could Solve a Microkinetic Model
Pallathadka, S. A., Walker, E., Prabhu, A., Velpur, S. C. S., Rongali, M. S.

04:32 PM

(39e) Performant Python Extensions in HOOMD-Blue Version 3.0
Butler, B., Anderson, J., Glotzer, S.

05:04 PM

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

05:20 PM

(39h) Aiidalab, an Ecosystem for Developing, Executing, and Sharing Scientific Workflows
Yakutovich, A. V., Eimre, K., Schütt, O., Talirz, L., Adorf, C. S., Andersen, C. W., Ditler, E., Du, D., Passerone, D., Smit, B., Pizzi, G., Pignedoli, C. A., Marzari, N.

05:36 PM

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