SEAMM (Simulation Environment for Atomistic and Molecular Modeling) is a user-friendly, open-source software environment for computational molecular and materials science. The SEAMM environment is developed by a team of software scientists at the Molecular Sciences Software Institute (MolSSI) and relies on a growing community of developers creating plug-ins for tools such as MOPAC, LAMMPS, Psi4, DFTB+, OpenBabel, RDKit, and PACKMOL. SEAMM has four major components: - A graphical app for creating and editing workflows, or flowcharts. Flowcharts express computational workflows as a series of steps using the plug-ins. - A datastore for storing computed results. - A web-based Dashboard for monitoring and controlling jobs and for exploring the results - An interpreter for running the flowcharts, either from the command-line or through any accessible Dashboard SEAMM flowcharts can be saved as text files, transferred between machines, or tagged with a DOI and uploaded to Zenodo, encouraging reproducibility and replicability of workflows. SEAMM also provides other tools designed to improve research productivity, such as a searchable database of calculations accessible through a web-based Dashboard and automatic collection and merging of citations. The Dashboard enables collaboration but also is based on projects and a permissions system to give control over what is shared with whom. This talk will cover components of SEAMM, highlight use cases, and discuss how developers can make their software into SEAMM plug-ins.

Reproducible, extensible, and shareable computational molecular science workflows using the SEAMM framework

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

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