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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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Add param force_only to Optimizer #276

Closed xjf729 closed 10 months ago

xjf729 commented 10 months ago

When set force_only, convergence is signalled only based on max(|forces|) and rms(forces).

eljost commented 10 months ago

Thanks for the PR.