Merge branch 'master' into user-cgdna (7ec6e4b2) · Commits · 郑智淋 / lammps

.github/CODEOWNERS

+4 −0

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		@@ -29,6 +29,7 @@ src/USER-MEAMC/* @martok
		src/USER-MOFFF/* @hheenen
		src/USER-MOLFILE/* @akohlmey
		src/USER-NETCDF/* @pastewka
		src/USER-PLUMED/* @gtribello
		src/USER-PHONON/* @lingtikong
		src/USER-PTM/* @pmla
		src/USER-OMP/* @akohlmey
		@@ -125,3 +126,6 @@ python/* @rbberger
		doc/utils// @rbberger
		doc/Makefile @rbberger
		doc/README @rbberger

		# for releases
		src/version.h @sjplimp

.gitignore

+1 −0

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		@@ -22,6 +22,7 @@ log.cite
		.*.swp
		*.orig
		*.rej
		vgcore.*
		.vagrant
		\#*#
		.#*

cmake/CMakeLists.txt

+173 −58

File changed.

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cmake/README.md

+29 −8

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		@@ -24,7 +24,7 @@ tasks, act as a reference and provide examples of typical use cases.
		* [Build directory vs. Source Directory](#build-directory-vs-source-directory)
		* [Defining and using presets](#defining-and-using-presets)
		* [Reference](#reference)
		* [Common CMAKE Configuration Options](#common-cmake-configuration-options)
		* [Common CMake Configuration Options](#common-cmake-configuration-options)
		* [LAMMPS Configuration Options](#lammps-configuration-options)
		* [Parallelization and Accelerator Packages](#parallelization-and-accelerator-packages)
		* [Default Packages](#default-packages)
		@@ -179,7 +179,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake

		# Reference

		## Common CMAKE Configuration Options
		## Common CMake Configuration Options


		<table>
		@@ -195,6 +195,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		<td><code>CMAKE_INSTALL_PREFIX</code></td>
		<td>Install location where LAMMPS files will be copied to. In the Unix/Linux case with Makefiles this controls what `make install` will do.</td>
		<td>
		Default setting is <code>$HOME/.local</code>.
		</td>
		</tr>
		<tr>
		@@ -207,6 +208,16 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake
		</dl>
		</td>
		</tr>
		<tr>
		<td><code><CMAKE_VERBOSE_MAKEFILE/code></td>
		<td>Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call.</td>
		<td>
		<dl>
		<dt><code>off</code> (default)</dt>
		<dt><code>on</code></dt>
		</dl>
		</td>
		</tr>
		</tbody>
		</table>

		@@ -1492,6 +1503,11 @@ target API.
		</dl>
		</td>
		</tr>
		<tr>
		<td><code>BIN2C</code> (CUDA only)</td>
		<td>Path to bin2c executable, will automatically pick up the first one in your $PATH.</td>
		<td>(automatic)</td>
		</tr>
		</tbody>
		</table>

		@@ -1647,9 +1663,8 @@ requires `gzip` to be in your `PATH`
		</tr>
		<tr>
		<td><code>GZIP_EXECUTABLE</code></td>
		<td></td>
		<td>
		</td>
		<td>Path to gzip executable, will automatically pick up the first one in your $PATH.</td>
		<td>(automatic)</td>
		</tr>
		</tbody>
		</table>
		@@ -1679,9 +1694,8 @@ requires `ffmpeg` to be in your `PATH`
		</tr>
		<tr>
		<td><code>FFMPEG_EXECUTABLE</code></td>
		<td></td>
		<td>
		</td>
		<td>Path to ffmpeg executable, will automatically pick up the first one in your $PATH.</td>
		<td>(automatic)</td>
		</tr>
		</tbody>
		</table>
		@@ -1725,6 +1739,13 @@ cache by setting the `CMAKE_C_COMPILER`, `CMAKE_CXX_COMPILER`,
		value of `FC` environment variable at first `cmake` run
		</td>
		</tr>
		<tr>
		<td><code>CXX_COMPILER_LAUNCHER</code></td>
		<td>CMake will run this tool and pass the compiler and its arguments to the tool. Some example tools are distcc and ccache.</td>
		<td>
		(empty)
		</td>
		</tr>
		</tbody>
		</table>

cmake/pkgconfig/liblammps.pc.in

+22 −2

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		# pkg-config file for lammps
		# https://people.freedesktop.org/~dbn/pkg-config-guide.html
		# Usage: cc `pkg-config --cflags --libs liblammps` -o myapp myapp.c
		# after you added @CMAKE_INSTALL_FULL_LIBDIR@/pkg-config to PKG_CONFIG_PATH,

		# Add the directory where lammps.pc got installed to your PKG_CONFIG_PATH
		# e.g. export PKG_CONFIG_PATH=@CMAKE_INSTALL_FULL_LIBDIR@/pkgconfig

		# Use this on commandline with:
		# c++ `pkg-config --cflags --libs lammps` -o myapp myapp.cpp

		# Use this in a Makefile:
		# myapp: myapp.cpp
		# $(CC) `pkg-config --cflags --libs lammps` -o $@ $<

		# Use this in autotools:
		# configure.ac:
		# PKG_CHECK_MODULES([LAMMPS], [lammps])
		# Makefile.am:
		# myapp_CFLAGS = $(LAMMPS_CFLAGS)
		# myapp_LDADD = $(LAMMPS_LIBS)

		# Use this in CMake:
		# CMakeLists.txt:
		# find_package(PkgConfig)
		# pkg_check_modules(LAMMPS IMPORTED_TARGET lammps)
		# target_link_libraries(<lib> PkgConfig::LAMMPS)

		prefix=@CMAKE_INSTALL_PREFIX@
		libdir=@CMAKE_INSTALL_FULL_LIBDIR@
		includedir=@CMAKE_INSTALL_FULL_INCLUDEDIR@

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