Merge pull request #23 from lammps/master (c471902d) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+4 −1

Original line number	Diff line number	Diff line
		@@ -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()

cmake/README.md

+10 −0

Original line number	Diff line number	Diff line
		@@ -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>

doc/Makefile

+8 −1

Original line number	Diff line number	Diff line
		@@ -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; \

doc/src/Build.txt

+3 −1

Original line number	Diff line number	Diff line
		@@ -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

doc/src/Build_basics.txt

+6 −6

Original line number	Diff line number	Diff line
		@@ -61,7 +61,7 @@ library files. Failing this, these 3 variables can be used to specify
		where the mpi.h file (MPI_INC), and the MPI library files (MPI_PATH)
		are found, and the name of the library files (MPI_LIB).

		For a serial build, you need to specify the 3 varaibles, as shown
		For a serial build, you need to specify the 3 variables, as shown
		above.

		For a serial LAMMPS build, use the dummy MPI library provided in
		@@ -145,7 +145,7 @@ By default CMake will use a compiler it finds and it will add
		optimization flags appropriate to that compiler and any "accelerator
		packages"_Speed_packages.html you have included in the build.

		You can tell CMake to look for a specific compiler with these varaible
		You can tell CMake to look for a specific compiler with these variable
		settings. Likewise you can specify the FLAGS variables if you want to
		experiment with alternate optimization flags. You should specify all
		3 compilers, so that the small number of LAMMPS source files written
		@@ -216,8 +216,8 @@ LAMMPS can be built as either an executable or as a static or shared
		library. The LAMMPS library can be called from another application or
		a scripting language. See the "Howto couple"_Howto_couple.html doc
		page for more info on coupling LAMMPS to other codes. See the
		"Python"_Python doc page for more info on wrapping and running LAMMPS
		from Python via its library interface.
		"Python"_Python_head.html doc page for more info on wrapping and
		running LAMMPS from Python via its library interface.

		[CMake variables]:

		@@ -247,7 +247,7 @@ Note that for a shared library to be usable by a calling program, all
		the auxiliary libraries it depends on must also exist as shared
		libraries. This will be the case for libraries included with LAMMPS,
		such as the dummy MPI library in src/STUBS or any package libraries in
		the lib/packages directroy, since they are always built as shared
		the lib/packages directory, since they are always built as shared
		libraries using the -fPIC switch. However, if a library like MPI or
		FFTW does not exist as a shared library, the shared library build will
		generate an error. This means you will need to install a shared
		@@ -299,7 +299,7 @@ Install LAMMPS after a build :h4,link(install)
		After building LAMMPS, you may wish to copy the LAMMPS executable of
		library, along with other LAMMPS files (library header, doc files) to
		a globally visible place on your system, for others to access. Note
		that you may need super-user priveleges (e.g. sudo) if the directory
		that you may need super-user privileges (e.g. sudo) if the directory
		you want to copy files to is protected.

		[CMake variable]:

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