next chunk of documentation changes for the removal of REAX and MEAM (1933c2eb) · Commits · 郑智淋 / lammps

doc/src/Commands_pair.txt

+0 −1

Original line number	Diff line number	Diff line
		@@ -193,7 +193,6 @@ OPT.
		"polymorphic"_pair_polymorphic.html,
		"python"_pair_python.html,
		"quip"_pair_quip.html,
		"reax"_pair_reax.html,
		"reax/c (ko)"_pair_reaxc.html,
		"rebo (io)"_pair_airebo.html,
		"resquared (go)"_pair_resquared.html,

doc/src/Packages_details.txt

+3 −37

Original line number	Diff line number	Diff line
		@@ -55,7 +55,6 @@ as contained in the file name.
		"POEMS"_#PKG-POEMS,
		"PYTHON"_#PKG-PYTHON,
		"QEQ"_#PKG-QEQ,
		"REAX"_#PKG-REAX,
		"REPLICA"_#PKG-REPLICA2,
		"RIGID"_#PKG-RIGID,
		"SHOCK"_#PKG-SHOCK,
		@@ -802,38 +801,6 @@ examples/streitz :ul

		:line

		REAX package :link(PKG-REAX),h4

		[Contents:]

		NOTE: the use of the REAX package is discouraged, as it is no longer
		maintained. Please use the "USER-REAXC"_#PKG-USER-REAXC package instead,
		and possibly the KOKKOS enabled variant of that, which has a more robust
		memory management.

		A pair style which wraps a Fortran library which implements the ReaxFF
		potential, which is a universal reactive force field. Also included is
		a "fix reax/bonds"_fix_reax_bonds.html command for monitoring molecules
		as bonds are created and destroyed.

		[Author:] Aidan Thompson (Sandia).

		[Install:]

		This package has "specific installation
		instructions"_Build_extras.html#gpu on the "Build
		extras"_Build_extras.html doc page.

		[Supporting info:]

		src/REAX: filenames -> commands
		lib/reax/README
		"pair_style reax"_pair_reax.html
		"fix reax/bonds"_fix_reax_bonds.html
		examples/reax :ul

		:line

		REPLICA package :link(PKG-REPLICA2),h4

		[Contents:]
		@@ -1861,9 +1828,8 @@ USER-REAXC package :link(PKG-USER-REAXC),h4

		[Contents:]

		A pair style which implements the ReaxFF potential in C/C++ (in
		contrast to the "REAX package"_#PKG-REAX and its Fortran library). ReaxFF
		is universal reactive force field. See the src/USER-REAXC/README file
		A pair style which implements the ReaxFF potential in C/C++. ReaxFF
		is a universal reactive force field. See the src/USER-REAXC/README file
		for more info on differences between the two packages. Also two fixes
		for monitoring molecules as bonds are created and destroyed.

		@@ -1874,7 +1840,7 @@ for monitoring molecules as bonds are created and destroyed.
		src/USER-REAXC: filenames -> commands
		src/USER-REAXC/README
		"pair_style reax/c"_pair_reaxc.html
		"fix reax/c/bonds"_fix_reax_bonds.html
		"fix reax/c/bonds"_fix_reaxc_bonds.html
		"fix reax/c/species"_fix_reaxc_species.html
		examples/reax :ul

doc/src/Packages_standard.txt

+0 −1

Original line number	Diff line number	Diff line
		@@ -56,7 +56,6 @@ Package, Description, Doc page, Example, Library
		"POEMS"_Packages_details.html#PKG-POEMS, coupled rigid body motion, "fix poems"_fix_poems.html, rigid, int
		"PYTHON"_Packages_details.html#PKG-PYTHON, embed Python code in an input script, "python"_python.html, python, sys
		"QEQ"_Packages_details.html#PKG-QEQ, QEq charge equilibration, "fix qeq"_fix_qeq.html, qeq, no
		"REAX"_Packages_details.html#PKG-REAX, ReaxFF potential (Fortran), "pair_style reax"_pair_reax.html, reax, int
		"REPLICA"_Packages_details.html#PKG-REPLICA2, multi-replica methods, "Howto replica"_Howto_replica.html, tad, no
		"RIGID"_Packages_details.html#PKG-RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, no
		"SHOCK"_Packages_details.html#PKG-SHOCK, shock loading methods, "fix msst"_fix_msst.html, n/a, no

doc/src/Tools.txt

+1 −1

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		@@ -487,7 +487,7 @@ reax tool :h4,link(reax_tool)

		The reax sub-directory contains stand-alond codes that can
		post-process the output of the "fix reax/c/bonds"_fix_reaxc_bonds.html
		command from a LAMMPS simulation using "ReaxFF"_pair_reax.html. See
		command from a LAMMPS simulation using "ReaxFF"_pair_reaxc.html. See
		the README.txt file for more info.

		These tools were written by Aidan Thompson at Sandia.

doc/src/compute_pair.txt

+3 −3

Original line number	Diff line number	Diff line
		@@ -24,7 +24,7 @@ nsub = {n}-instance of a sub-style, if a pair style is used multiple times in a
		compute 1 all pair gauss
		compute 1 all pair lj/cut/coul/cut ecoul
		compute 1 all pair tersoff 2 epair
		compute 1 all pair reax :pre
		compute 1 all pair reax/c :pre

		[Description:]

		@@ -60,8 +60,8 @@ corrections, even if they are enabled via the
		"pair_modify"_pair_modify.html command.

		Some pair styles tally additional quantities, e.g. a breakdown of
		potential energy into a dozen or so components is tallied by the
		"pair_style reax"_pair_reax.html command. These values (1 or more)
		potential energy into 14 components is tallied by the "pair_style
		reax/c"_pair_reaxc.html command. These values (1 or more)
		are stored as a global vector by this compute. See the doc page for
		"individual pair styles"_pair_style.html for info on these values.

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