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I was wondering, if you considered an inclusion of explicit instruction how to do minimization using Sella in the in README.md file. It took me quite a long time to realize, that the default settings are the TS search and not minimization. Even some small comment, like below, might prevent some confusion:
dyn=Sella(
slab,
order=1, # 1 corresponds 1st order saddle point search, use order=0 for minimizationconstraints=cons,
trajectory='test_emt.traj',
)
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I was wondering, if you considered an inclusion of explicit instruction how to do minimization using Sella in the in
README.md
file. It took me quite a long time to realize, that the default settings are the TS search and not minimization. Even some small comment, like below, might prevent some confusion:Beta Was this translation helpful? Give feedback.
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