Module reference
================

The GoodVibes Python package is organised into the modules listed below.
Most users will only need :py:mod:`goodvibes.api` (the v4.2 façade);
the lower-level modules are documented for advanced/embedded use.

Public API (v4.2)
-----------------

.. automodule:: goodvibes.api
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CLI orchestrator
----------------

.. automodule:: goodvibes.GoodVibes
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Thermochemistry engine
----------------------

.. automodule:: goodvibes.thermo
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Native parsers and ``QCData``
-----------------------------

.. automodule:: goodvibes.io
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ASE (extended XYZ) bridge
-------------------------

.. automodule:: goodvibes.ase_helper
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Output rendering (Rich tables, JSON)
------------------------------------

.. automodule:: goodvibes.output
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Selectivity (v4.1 redesign)
---------------------------

.. automodule:: goodvibes.selectivity
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PES — data model (v4.2)
-----------------------

.. automodule:: goodvibes.pes_model
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PES — loader and dispatcher (v4.2)
----------------------------------

.. automodule:: goodvibes.pes_loader
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PES — legacy line-based parser (deprecated)
-------------------------------------------

.. automodule:: goodvibes.pes_legacy
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PES — true-YAML parser (v4.2)
-----------------------------

.. automodule:: goodvibes.pes_yaml
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PES — back-compat surface and reaction-profile plot
---------------------------------------------------

.. automodule:: goodvibes.pes
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Sorting and duplicate detection
-------------------------------

.. automodule:: goodvibes.sort
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File validation
---------------

.. automodule:: goodvibes.validation
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Solvent database
----------------

.. automodule:: goodvibes.media
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Frequency scaling factors (Truhlar v5)
--------------------------------------

.. automodule:: goodvibes.vib_scale_factors
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Constants
---------

.. automodule:: goodvibes.constants
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Utilities
---------

.. automodule:: goodvibes.utils
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Top-level package
-----------------

.. automodule:: goodvibes
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