Published August 30, 2023
| Version 2023.8.30
Software
Open
SEAMM: Simulation Environment for Atomistic and Molecular Modeling
Authors/Creators
- 1. Molecular Sciences Software Institute
Description
- Catching errors when writing out the final structures for viewing and improved messages in such cases.
- Keyed columns in table output are used for e.g. the diffusion coefficients of multi-component fluids, where the column is expanded for each component.
Notes
Funding: NSF OAC-1547580 and CHE-2136142
Files
molssi-seamm/seamm-2023.8.30.zip
Files
(551.3 kB)
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md5:ce76bbd363b5b6a3424c60fe60ad4d0d
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Additional details
Related works
- Is supplement to
- https://github.com/molssi-seamm/seamm/tree/2023.8.30 (URL)