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Published October 17, 2026 | Version 2026.10.17
Software Open

SEAMM: Simulation Environment for Atomistic and Molecular Modeling

Authors/Creators

  • 1. Molecular Sciences Software Institute

Description

  • The checks of a flowchart can now give warnings, which do not stop a job, as well as errors, and can offer fixes: changes to the parameters of steps. When you submit a job, the editor lists the problems with a button for each fix; errors must be fixed before the job can be submitted, while with only warnings left it can be submitted anyway.
  • seamm-flowchart validate prints the warnings and each fix as the seamm-flowchart set commands that make it; --fix applies the fixes, one at a time, checking again after each. The MCP tool validate_flowchart returns the warnings and the fixes as data.
  • Bugfix: in the iterations of a parallel loop, the sub-steps of a step with its own flowchart (the LAMMPS, ORCA or MOPAC sub-steps, or the MD of an analysis step) wrote their citations and job-level files in the job's directory rather than their iteration's. Iterations running together could then fail on the shared citations ("UNIQUE constraint failed: citation.doi"). A step's sub-flowchart now uses the job directory of the step's flowchart, so each iteration keeps its own files and they are merged into the job one iteration at a time.

Notes

Funding: NSF OAC-1547580 and CHE-2136142

Files

molssi-seamm/seamm-2026.10.17.zip

Files (747.8 kB)

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md5:b2a26bfa065be2b5cafc991c99c58e1e
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Additional details

Related works

Is supplement to
Software: https://github.com/molssi-seamm/seamm/tree/2026.10.17 (URL)

Software

Repository URL
https://github.com/molssi-seamm/seamm