Merge branch 'master' into kim-v2-update (796b6b2d) · Commits · 郑智淋 / lammps

README

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		@@ -36,7 +36,14 @@ tools pre- and post-processing tools

		Point your browser at any of these files to get started:

		doc/Manual.html the LAMMPS manual
		doc/Section_intro.html hi-level introduction to LAMMPS
		doc/Section_start.html how to build and use LAMMPS
		doc/Developer.pdf LAMMPS developer guide
		http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual
		http://lammps.sandia.gov/doc/Intro.html hi-level introduction
		http://lammps.sandia.gov/doc/Build.html how to build LAMMPS
		http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS
		http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide

		You can also create these doc pages locally:

		% cd doc
		% make html # creates HTML pages in doc/html
		% make pdf # creates Manual.pdf and Developer.pdf

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		@@ -276,11 +276,14 @@ endif()

		if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE)
		find_package(LAPACK)
		if(NOT LAPACK_FOUND)
		find_package(BLAS)
		if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
		enable_language(Fortran)
		file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.[fF])
		add_library(linalg STATIC ${LAPACK_SOURCES})
		set(LAPACK_LIBRARIES linalg)
		else()
		list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES})
		endif()
		endif()

		@@ -377,6 +380,9 @@ endif()
		if(PKG_LATTE)
		option(DOWNLOAD_LATTE "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_LATTE)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		message(STATUS "LATTE not found - we will build our own")
		include(ExternalProject)
		ExternalProject_Add(latte_build
		@@ -479,6 +485,9 @@ if(PKG_MSCG)
		find_package(GSL REQUIRED)
		option(DOWNLOAD_MSCG "Download latte (instead of using the system's one)" OFF)
		if(DOWNLOAD_MSCG)
		if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR
		message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7")
		endif()
		include(ExternalProject)
		if(NOT LAPACK_FOUND)
		set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a")

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		@@ -275,6 +275,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_EXE</code></td>
		<td>control whether to build LAMMPS executable</td>
		<td>
		<dl>
		<dt><code>on</code> (default)</dt>
		<dt><code>off</code></dt>
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BUILD_SHARED_LIBS</code></td>
		<td>control whether to build LAMMPS as a shared-library</td>

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		@@ -31,7 +31,7 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess
		SOURCES=$(filter-out $(wildcard src/lammps_commands.txt) src/lammps_support.txt src/lammps_tutorials.txt,$(wildcard src/.txt))
		OBJECTS=$(SOURCES:src/%.txt=$(RSTDIR)/%.rst)

		.PHONY: help clean-all clean epub html pdf old venv spelling anchor_check
		.PHONY: help clean-all clean epub mobi html pdf old venv spelling anchor_check

		# ------------------------------------------

		@@ -42,6 +42,8 @@ help:
		@echo " old create old-style HTML doc pages in old dir"
		@echo " fetch fetch HTML and PDF files from LAMMPS web site"
		@echo " epub create ePUB format manual for e-book readers"
		@echo " mobi convert ePUB to MOBI format manual for e-book readers (e.g. Kindle)"
		@echo " (requires ebook-convert tool from calibre)"
		@echo " clean remove all intermediate RST files"
		@echo " clean-all reset the entire build environment"
		@echo " txt2html build txt2html tool"
		@@ -106,6 +108,11 @@ epub: $(OBJECTS)
		@rm -rf epub
		@echo "Build finished. The ePUB manual file is created."

		mobi: epub
		@rm -f LAMMPS.mobi
		@ebook-convert LAMMPS.epub LAMMPS.mobi
		@echo "Conversion finished. The MOBI manual file is created."

		pdf: utils/txt2html/txt2html.exe
		@(\
		set -e; \

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		@@ -28,6 +28,7 @@ as described on the "Install"_Install.html doc page.
		Build_settings
		Build_package
		Build_extras
		Build_windows

		END_RST -->

		@@ -39,7 +40,8 @@ END_RST -->
		"Basic build options"_Build_basics.html
		"Optional build settings"_Build_settings.html
		"Include packages in build"_Build_package.html
		"Packages with extra build options"_Build_extras.html :all(b)
		"Packages with extra build options"_Build_extras.html
		"Notes for building LAMMPS on Windows"_Build_windows.html :all(b)

		If you have problems building LAMMPS, it is often due to software
		issues on your local machine. If you can, find a local expert to