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Luthaf committed Nov 29, 2024
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# Sphinx build info version 1
# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
config: d5484fff3786d9b90510b50bc0be7a73
tags: 645f666f9bcd5a90fca523b33c5a78b7
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28 changes: 28 additions & 0 deletions latest/_sources/benchmarks.rst.txt
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.. _benchmarks:

Benchmarks
==========

Here are the result of a benchmark of multiple neighbor list implementations.
The benchmark runs on multiple super-cell of diamond carbon, up to 30'000 atoms,
with multiple cutoffs, and using either CPU or CUDA hardware.

The results below are for an AMD 3955WX CPU and an NVIDIA 4070 Ti SUPER GPU; if
you want to run it on your own system, the corresponding script is in vesin's
`GitHub repository <bench-script_>`_.

.. _bench-script: https://github.com/Luthaf/vesin/blob/main/benchmarks/benchmark.py

.. figure:: benchmark.png
:align: center

Speed comparison between multiple neighbor list implementations: vesin, `ase
<https://wiki.fysik.dtu.dk/ase/ase/neighborlist.html>`_, `matscipy
<http://libatoms.github.io/matscipy/tools/neighbour_list.html>`_, `pymatgen
<https://pymatgen.org/pymatgen.core.html#pymatgen.core.structure.IStructure.get_neighbor_list>`_,
`torch_nl <https://github.com/felixmusil/torch_nl/>`_, and `NNPOps
<https://github.com/openmm/NNPOps/>`_.

Missing points indicate that a specific code could not run the calculation
(for example, NNPOps requires the cell to be twice the cutoff in size, and
can't run with large cutoffs and small cells).
17 changes: 17 additions & 0 deletions latest/_sources/c-api.rst.txt
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.. _c-api:

C API reference
===============

Vesin's C API is defined in the ``vesin.h`` header. The main function is
:c:func:`vesin_neighbors`, which runs a neighbors list calculation.

.. doxygenfunction:: vesin_neighbors

.. doxygenfunction:: vesin_free

.. doxygenstruct:: VesinNeighborList

.. doxygenstruct:: VesinOptions

.. doxygenenum:: VesinDevice
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