Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G03: Electronic Structure in Open Science II
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 126
Sponsoring
Unit:
DCP
Chair: Sina Mostafanejad, Virginia Tech
Abstract: G03.00001 : MolSSI QCArchive - An Open-Source Platform for High-Throughput Generation, Analysis, and Sharing of Quantum Chemistry Data
11:30 AM–12:06 PM
Presenter:
Benjamin Pritchard
(Molecular Sciences Software Institute, Virginia Tech)
Author:
Benjamin Pritchard
(Molecular Sciences Software Institute, Virginia Tech)
The MolSSI QCArchive project is an open-source package that simplifies this process. QCArchive enables high-throughput generation and sharing via a database-backed web service and Python packages that make submitting, monitoring, and analyzing large numbers of quantum chemistry calculations easy from a Python environment or Jupyter notebooks. Because the web service contains a comprehensive web API, other languages can also be used.
This talk will contain an overview of QCArchive, the types of computations supported, and examples of how the project is being used to solve real scientific problems.
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