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Open Anharmonic API

The full public API is delineated below. Cross-references to NumPy are displayed with the np package abbreviation.

Note

Documented or undocumented attributes, functions, methods, etc. named with a leading underscore are NOT formally part of the API. Their behavior may change without notice.

  • ~opan.const
  • ~opan.error
  • ~opan.grad
  • ~opan.hess
  • ~opan.output
  • ~opan.utils

    • ~opan.utils.decorate
    • ~opan.utils.execute
    • ~opan.utils.inertia
    • ~opan.utils.symm
    • ~opan.utils.vector
  • ~opan.vpt2

    • ~opan.vpt2.repo
  • ~opan.xyz

const error grad hess output utils vpt2 xyz