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SEAMM: Simulation Environment for Atomistic and Molecular Modeling

Authors: Nash, Jessica; Marin-Rimoldi, Eliseo; Saxe, Paul;

SEAMM: Simulation Environment for Atomistic and Molecular Modeling

Abstract

Node.model now collapses any extra / in a model-chemistry string onto -, keeping only the last / as the method/basis separator. This fixes model names such as ORCA's REVDSD-PBEP86-D4/2021 functional combined with a basis set, which previously produced an ambiguous name like REVDSD-PBEP86-D4/2021/def2-QZVPP. {model} can now be used in the variable, table, and column names of a step's results, substituted with the current model chemistry. This was already supported for the database property name; it is now consistent across all the places a result can be saved.

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