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qcf_neb.nextchain handles the first NEB step instead of qcf_neb.prepare #159

Merged
merged 4 commits into from
Sep 10, 2023
Merged

qcf_neb.nextchain handles the first NEB step instead of qcf_neb.prepare #159

merged 4 commits into from
Sep 10, 2023

Commits on Jul 18, 2023

  1. qcf_neb.nextchain handles the first NEB step instead of qcf_neb.prepare

    @hjnpark
    hjnpark committed Jul 18, 2023
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Commits on Jul 19, 2023

  1. neb.BFGSUpdate verbose bug fixed. neb test updated

    @hjnpark
    hjnpark committed Jul 19, 2023
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Commits on Jul 25, 2023

  1. qcf_neb.py passes chain_prev as a list for neb.takestep

    @hjnpark
    hjnpark committed Jul 25, 2023
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Commits on Aug 31, 2023

  1. qcf_neb modified

    @hjnpark
    hjnpark committed Aug 31, 2023
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