Merge branch 'master' into cmake_misc (a043ddcb) · Commits · 郑智淋 / lammps

.github/CODEOWNERS

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		@@ -16,6 +16,7 @@ src/COMPRESS/* @akohlmey
		src/GPU/* @ndtrung81
		src/KOKKOS/* @stanmoore1
		src/KIM/* @ellio167
		src/LATTE/* @cnegre
		src/USER-CGDNA/* @ohenrich
		src/USER-CGSDK/* @akohlmey
		src/USER-COLVARS/* @giacomofiorin

cmake/CMakeLists.txt

+6 −6

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		@@ -132,10 +132,10 @@ if(ENABLE_TESTING)
		endif(ENABLE_TESTING)

		set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR
		KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SNAP SRD
		KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS USER-CGDNA
		USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
		USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
		KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SPIN SNAP
		SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS
		USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE
		USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
		USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
		USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
		set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
		@@ -306,8 +306,8 @@ if(PKG_LATTE)
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		URL https://github.com/lanl/LATTE/archive/v1.1.1.tar.gz
		URL_MD5 cb86f1d2473ce00aa61ff6a023154b03
		URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
		URL_MD5 bed76e7e76c545c36dd848a8f1fd35eb
		SOURCE_SUBDIR cmake
		CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> -DCMAKE_POSITION_INDEPENDENT_CODE=${CMAKE_POSITION_INDEPENDENT_CODE}
		)

doc/src/Eqs/fix_integration_spin_stdecomposition.jpg

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doc/src/Eqs/fix_integration_spin_stdecomposition.tex

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		\documentclass[preview]{standalone}
		\usepackage{varwidth}
		\usepackage[utf8x]{inputenc}
		\usepackage{amsmath,amssymb,amsthm,bm,tikz}
		\usetikzlibrary{automata,arrows,shapes,snakes}
		\begin{document}
		\begin{varwidth}{50in}
		\begin{tikzpicture}

		%Global
		\node (v1) at (0,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };
		\node (s1) at (0,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
		\node (r) at (0,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{r} \leftarrow \bm{r}+L_r.\Delta t$ };
		\node (s2) at (0,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
		\node (v2) at (0,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };

		\draw[line width=2pt, ->] (v1) -- (s1);
		\draw[line width=2pt, ->] (s1) -- (r);
		\draw[line width=2pt, ->] (r) -- (s2);
		\draw[line width=2pt, ->] (s2) -- (v2);

		%Spin
		\node (s01) at (6,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };
		\node (sN1) at (6,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
		\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ };
		\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
		\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };

		\draw[line width=2pt,dashed, ->] (s01) -- (sN1);
		\draw[line width=2pt, ->] (sN1) -- (sN);
		\draw[line width=2pt, ->] (sN) -- (sN2);
		\draw[line width=2pt,dashed, ->] (sN2) -- (s02);

		%from Global to Spin
		\draw[line width=2pt, dashed, ->] (s1) -- (s01.west);
		\draw[line width=2pt, dashed, ->] (s1) -- (s02.west);

		\end{tikzpicture}
		\end{varwidth}
		\end{document}

doc/src/Eqs/fix_langevin_spin_sLLG.jpg

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