.. index:: pair: struct; rgpot::UmaConfig
.. _doxid-structrgpot_1_1_uma_config:

struct rgpot::UmaConfig
=======================

.. toctree::
	:hidden:

Overview
~~~~~~~~

UMA / OMol calculator configuration. :ref:`More...<details-structrgpot_1_1_uma_config>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <UmaConfig.hpp>
	
	struct UmaConfig {
		// fields
	
		std::string :target:`model_path<doxid-structrgpot_1_1_uma_config_1a354afb70fc8cc472b6c24f57aa85f1ba>`;
		std::string :target:`task_name<doxid-structrgpot_1_1_uma_config_1a7dae65e6d9e3f519e0b83c8af8098745>` = "omol";
		std::string :target:`device<doxid-structrgpot_1_1_uma_config_1a703dfc3320dce519c8f9f4f073f9d413>` = "cpu";
		int :target:`charge<doxid-structrgpot_1_1_uma_config_1a924777cb90c8653670199479f0d2e5d9>` = 0;
		int :target:`spin<doxid-structrgpot_1_1_uma_config_1a361b90a87de54893d563a949f7972d15>` = 1;
		double :ref:`cutoff<doxid-structrgpot_1_1_uma_config_1a63261db84609cde3f7c77d4919a21a59>` = 6.0;
		int :target:`max_neighbors<doxid-structrgpot_1_1_uma_config_1a87b174d24b7b36ff0a4261a6c11e338e>` = 300;
	};
.. _details-structrgpot_1_1_uma_config:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

UMA / OMol calculator configuration.

model_path is an AOTInductor package (.pt2) produced by scripts/export_uma_aoti.py. Neighbor lists are built with vesin and passed as tensors; the compiled graph does not call fairchem.

Fields
------

.. index:: pair: variable; cutoff
.. _doxid-structrgpot_1_1_uma_config_1a63261db84609cde3f7c77d4919a21a59:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	double cutoff = 6.0

Cutoff in angstrom. Overridden by the sidecar JSON next to .pt2 when present.