Fix DHSGS large step size bug - Githubissues

duartegroup / autodE

automated reaction profile generation

https://duartegroup.github.io/autodE/

MIT License

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Fix DHSGS large step size bug #296

Closed shoubhikraj closed 1 year ago

shoubhikraj commented 1 year ago

Fixes large step sizes in DHS-GS
Only print ts guess xyz if converged

Checklist

[x] The changes include an associated explanation of how/why
[ ] Test pass
[ ] Documentation has been updated
[ ] Changelog has been updated