SEAMM: Simulation Environment for Atomistic and Molecular Modeling

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Published June 26, 2024 | Version 2024.6.27

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Added support in the Flowchart and Node classes for using local data files for e.g. forcefields. This allows the user to specify a local file, which is copied to the working directory of the job.
Also added a flag to both the Flowchart and Node classes indicating that the job is running in the JobServer rather than command-line.

Notes

Funding: NSF OAC-1547580 and CHE-2136142

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Is supplement to: Software: https://github.com/molssi-seamm/seamm/tree/2024.6.27 (URL)

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Zenodo

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