minor changes in neb.py, params.py, README.md. Documentation is updated. #216
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Following changes were made:
--skip
parameter does for NEB.--neb_history
has been removed from NEB parameter since the rebuilding Hessian function isn't available yet. It will be added along with IC/NEB after testing its performance using QCF/NEB.neb.py
to clean it up.BigChem
is mentioned intransition.rst
for parallel Hessian calculations.README.md
as a supported QC code.