Merge branch 'mliap' of github.com:athomps/lammps into mliap (8eb6c2e0) · Commits · 郑智淋 / lammps

doc/src/Commands_pair.rst

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		@@ -183,6 +183,7 @@ OPT.
		* :doc:`mesont/tpm <pair_mesont_tpm>`
		* :doc:`mgpt <pair_mgpt>`
		* :doc:`mie/cut (g) <pair_mie>`
		* :doc:`mliap <pair_mliap>`
		* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
		* :doc:`momb <pair_momb>`
		* :doc:`morse (gkot) <pair_morse>`

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		@@ -44,6 +44,7 @@ page gives those details.
		* :ref:`MC <PKG-MC>`
		* :ref:`MESSAGE <PKG-MESSAGE>`
		* :ref:`MISC <PKG-MISC>`
		* :ref:`MLIAP <PKG-MLIAP>`
		* :ref:`MOLECULE <PKG-MOLECULE>`
		* :ref:`MPIIO <PKG-MPIIO>`
		* :ref:`MSCG <PKG-MSCG>`
		@@ -652,6 +653,25 @@ listing, "ls src/MISC", to see the list of commands.

		----------

		.. _PKG-MLIAP:

		MLIAP package
		------------

		Contents:

		A general interface for machine-learning interatomic potentials.

		Author: Aidan Thompson (Sandia).

		Supporting info:

		* src/MLIAP: filenames -> commands
		* :doc:`pair_style mliap <pair_mliap>`
		* examples/mliap

		----------

		.. _PKG-MOLECULE:

		MOLECULE package

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		@@ -59,6 +59,8 @@ package:
		+----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
		\| :ref:`MISC <PKG-MISC>` \| miscellaneous single-file commands \| n/a \| no \| no \|
		+----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
		\| :ref:`MLIAP <PKG-MLIAP>` \| multiple machine learning potentials \| :doc:`pair_style mliap <pair_mliap>` \| mliap \| no \|
		+----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
		\| :ref:`MOLECULE <PKG-MOLECULE>` \| molecular system force fields \| :doc:`Howto bioFF <Howto_bioFF>` \| peptide \| no \|
		+----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
		\| :ref:`MPIIO <PKG-MPIIO>` \| MPI parallel I/O dump and restart \| :doc:`dump <dump>` \| n/a \| no \|

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		@@ -431,7 +431,6 @@ available at `arXiv:1409.3880 <http://arxiv.org/abs/1409.3880>`_

		(Varshalovich) Varshalovich, Moskalev, Khersonskii, Quantum Theory
		of Angular Momentum, World Scientific, Singapore (1987).
		.. _Varshalovich1987:

		.. _Mason2009:

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		@@ -291,6 +291,7 @@ accelerated styles exist.
		* :doc:`smd/tri_surface <pair_smd_triangulated_surface>` -
		* :doc:`smd/ulsph <pair_smd_ulsph>` -
		* :doc:`smtbq <pair_smtbq>` -
		* :doc:`mliap <pair_mliap>` - Multiple styles of machine-learning potential
		* :doc:`snap <pair_snap>` - SNAP quantum-accurate potential
		* :doc:`soft <pair_soft>` - Soft (cosine) potential
		* :doc:`sph/heatconduction <pair_sph_heatconduction>` -