API Reference
=============

Core package
------------

.. automodule:: pyar.core.molecule
   :members:
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.. automodule:: pyar.io.xyz
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.. automodule:: pyar.core.geometry
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.. automodule:: pyar.molecule_merge
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Command-line entry point
------------------------

.. automodule:: pyar.cli
   :members: argument_parse, main
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xTB backends
-------------

.. automodule:: pyar.backends.xtb_utils
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.. automodule:: pyar.backends.xtb
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.. automodule:: pyar.backends.xtb_aiqm1
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.. automodule:: pyar.backends.xtb_aimnet2
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.. automodule:: pyar.backends.xtb_turbo
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.. automodule:: pyar.backends.geometric
   :members:
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Backend capabilities and providers
----------------------------------

.. automodule:: pyar.backend_capabilities
   :members:
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.. automodule:: pyar.energy_gradient_providers
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Sampling API
------------

.. automodule:: pyar.sampling.sphere
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.. automodule:: pyar.sampling.rotation
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.. automodule:: pyar.sampling.metrics
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.. automodule:: pyar.sampling.trial_generator
   :members:
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Scripts package
---------------

.. automodule:: pyar.scripts
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