Reference
=========

This page collects the main modules that make up PyAR.

Core types
----------

Canonical core, I/O, and sampling APIs are documented in :doc:`api`.

Main workflows
--------------

.. automodule:: pyar.aggregator
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.. automodule:: pyar.scripts.explore
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.. automodule:: pyar.scripts.optimiser
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.. automodule:: pyar.scripts.react
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.. automodule:: pyar.scripts.reaction_trace
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.. automodule:: pyar.scripts.energy_table
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.. automodule:: pyar.scripts.trial_generation
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.. automodule:: pyar.scripts.clustering
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.. automodule:: pyar.scripts.similarity
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.. automodule:: pyar.scripts.descriptor
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.. automodule:: pyar.scripts.benchmark_clustering
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.. automodule:: pyar.scripts.benchmark_orientations
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.. automodule:: pyar.workflow_results
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.. automodule:: pyar.backends
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.. automodule:: pyar.backends.orca
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.. automodule:: pyar.backends.orca_aiqm1
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.. automodule:: pyar.backends.psi4
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.. automodule:: pyar.backends.gaussian
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.. automodule:: pyar.backends.babel
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.. automodule:: pyar.backends.mopac
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.. automodule:: pyar.backends.ani
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.. automodule:: pyar.backends.aimnet_2
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.. automodule:: pyar.backends.aiqm1_mlatom
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.. automodule:: pyar.backends.mlatom_aiqm1
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.. automodule:: pyar.backends.mlopt
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.. automodule:: pyar.state.aggregate
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.. automodule:: pyar.state.reaction
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.. automodule:: pyar.state.solvation
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.. automodule:: pyar.workflows.aggregate
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.. automodule:: pyar.reaction_analysis
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.. automodule:: pyar.reaction_trace
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.. automodule:: pyar.workflows.reaction
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.. automodule:: pyar.workflows.solvation
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.. automodule:: pyar.solvation_state
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.. automodule:: pyar.optimiser
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.. automodule:: pyar.scan
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Supporting utilities
--------------------

.. automodule:: pyar.property
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Selection services
------------------

.. automodule:: pyar.selection.basin_memory
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.. automodule:: pyar.selection.deduplication
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.. automodule:: pyar.selection.diversity
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.. automodule:: pyar.selection.clustering
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For xTB-specific APIs, see :doc:`api`.