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minor changes in neb.py, params.py, README.md. Documentation is updated. #216

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merged 2 commits into from
Jan 24, 2025

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@hjnpark hjnpark commented Jan 19, 2025

Following changes were made:

  • More explanation on what the --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.
  • Minor changes in neb.py to clean it up.
  • BigChem is mentioned in transition.rst for parallel Hessian calculations.
  • The rest part of the documentation was updated accordingly.
  • CFOUR was added in README.md as a supported QC code.

@leeping leeping merged commit ea7b172 into leeping:master Jan 24, 2025
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