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IRC bug fix and NEB update #207

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hjnpark wants to merge 2 commits into leeping:master from hjnpark:irc_update

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hjnpark commented Jun 19, 2024 •

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Following bugs were fixed for IRC:

evaulate_OPT_step function was missing a few parameters.
When the forward direction IRC switched to optimization mode, it completed the calculation without performing the reverse IRC.
The verbose option was added.

One NEB modification:

hessian_reset option for QCF/NEB was deleted.

hjnpark added 2 commits

June 19, 2024 12:23


          irc update

194f581


          verbose option is added for irc

d92ef1b

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