no more geometric.qcf_neb.prepare() for the server#983
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hjnpark wants to merge 2 commits intoMolSSI:mainfrom
Open
no more geometric.qcf_neb.prepare() for the server#983hjnpark wants to merge 2 commits intoMolSSI:mainfrom
hjnpark wants to merge 2 commits intoMolSSI:mainfrom
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Description
geometric.qcf_neb.prepare(), sincegeometric.qcf_neb.nextchain()handles it. This way, the compute nodes carry out the tasks from theprepare()function.geometric.qcf_neb.arrange()accepts a nested list instead of a Molecule object.The neb tests in
test_full_neb.pyare passing with the new update on the geomeTRIC side.Status