Some tweaks and corrections

   Build_basics

   Build_settings

   Build_package

.. toctree::

   Build_extras

END_RST -->

[CMake variable]:

cmake CMAKE_INSTALL_PREFIX=path \[options ...\] ~/lammps/cmake

cmake -D CMAKE_INSTALL_PREFIX=path \[options ...\] ~/lammps/cmake

make                        # perform make after CMake command

make install                # perform the installation :pre

Note that The CMAKE_INSTALL_PREFIX=path is not a -D variable like

other LAMMPS settings, but rather an option to the cmake command.  The

path is where to install the LAMMPS files.

TODO: is this sub-section correct?

make install                # perform the installation into prefix :pre

[Traditional make]:

The argument can be preceeded or followed by various CMake

command-line options.  Several useful ones are:

CAKE_INSTALL_PREFIX=path  # where to install LAMMPS executable/lib if desired

CMAKE_BUILD_TYPE=type     # type = Release or Debug

-D CMAKE_INSTALL_PREFIX=path  # where to install LAMMPS executable/lib if desired

-D CMAKE_BUILD_TYPE=type     # type = Release or Debug

-G output                 # style of output CMake generates

-DVARIABLE=value          # setting for a LAMMPS feature to enable

-D VARIABLE=value         # ditto, but cannot come after CMakeLists.txt dir

lower-case, e.g. -D LAMMPS_SIZES=smallbig.  For boolean values, any of

these forms can be used: yes/no, on/off, 1/0.

By default CMake generates a Makefile to perform the LAMMPS build.

On Unix/Linux CMake generates a Makefile by default to perform the LAMMPS build.

Alternate forms of build info can be generated via the -G switch,

e.g. Visual Studio on a Windows machine.  Type "cmake --help" to see

the "Generator" styles of output your system supports.

settings, so that running CMake again from the same directory will

inherit those settings.

TODO: explain how to change settings on a subsequent cmake in the same

build dir.  In that case is "." the final arg of cmake?

If you later want to change a setting you can rerun cmake in the build

directory with different setting. Please note that some automatically

detected variables will not change their value. In these cases it is

usually better to start with a fresh build directory.

[Curses version (terminal-style menu) of CMake]:

ccmake ~/lammps/cmake :pre

TODO: give brief explanation of how to find and toggle options, how to

perform the generate, how to use it multiple times.

Please see the "ccmake manual"_https://cmake.org/cmake/help/latest/manual/ccmake.1.html for more information.

[GUI version of CMake]:

cmake-gui ~/lammps/cmake :pre

TODO: give brief explanation of how to find and toggle options, how to

perform the generate, how to use it multiple times.

Please see the "cmake-gui manual"_https://cmake.org/cmake/help/latest/manual/cmake-gui.1.html for more information.

:line

module avail           # is a cmake module available?

module load cmake3     # load cmake module with appropriate name :pre

If you do not have CMake or a new enough version, you can install it

as follows:

TODO: give install instructions for Linux, Mac, Windows

If you do not have CMake or a new enough version, you can download the latest

version at "https://cmake.org/download/"_https://cmake.org/download/.

Instructions on how to install it on various platforms can be found

"here"_https://cmake.org/install/.

:line

GPU package :h3,link(gpu)

GPU package :h4,link(gpu)

To build with this package, you need to choose options for precision

and which GPU hardware to build for.  To build with make you also need

:line

KIM package :h3,link(kim)

KIM package :h4,link(kim)

To build with this package, the KIM library must be downloaded and

built on your system.  It must include the KIM models that you want to

:line

KOKKOS package :h3,link(kokkos)

KOKKOS package :h4,link(kokkos)

To build with this package, you have to choose a Kokkos setting for

either CPU (multi-threading via OpenMP) or KNL (OpenMP) or GPU (Cuda)

:line

LATTE package :h3,link(latte)

LATTE package :h4,link(latte)

To build with this package, you must download and build the LATTE

library.

:line

MEAM package :h3,link(meam)

MEAM package :h4,link(meam)

NOTE: You should test building the MEAM library with both the Intel

and GNU compilers to see if a simulation runs faster with one versus

:line

MSCG package :h3,link(mscg)

MSCG package :h4,link(mscg)

Before building LAMMPS with this package, you must first download and

build the MS-CG library.  

:line

OPT package :h3,link(opt)

OPT package :h4,link(opt)

[CMake build]:

:line

POEMS package :h3,link(poems)

POEMS package :h4,link(poems)

[CMake build]:

:line

PYTHON package :h3,link(python)

PYTHON package :h4,link(python)

Building with the PYTHON package assumes you have a Python shared

library available on your system, which needs to be a Python 2

:line

REAX package :h3,link(reax)

REAX package :h4,link(reax)

[CMake build]:

:line

VORONOI package :h3,link(voronoi)

VORONOI package :h4,link(voronoi)

[CMake build]:

:line

:line

USER-ATC package :h3,link(user-atc)

USER-ATC package :h4,link(user-atc)

[CMake build]:

:line

USER-AWPMD package :h3,link(user-awpmd)

USER-AWPMD package :h4,link(user-awpmd)

[CMake build]:

:line

USER-COLVARS package :h3,link(user-colvars)

USER-COLVARS package :h4,link(user-colvars)

[CMake build]:

:line

USER-H5MD package :h3,link(user-h5md)

USER-H5MD package :h4,link(user-h5md)

[CMake build]:

:line

USER-INTEL package :h3,link(user-intel)

USER-INTEL package :h4,link(user-intel)

[CMake build]:

:line

USER-MOLFILE package :h3,link(user-molfile)

USER-MOLFILE package :h4,link(user-molfile)

[CMake build]:

:line

USER-NETCDF package :h3,link(user-netcdf)

USER-NETCDF package :h4,link(user-netcdf)

[CMake build]:

:line

USER-OMP package :h3,link(user-omp)

USER-OMP package :h4,link(user-omp)

[CMake build]:

:line

USER-QMMM package :h3,link(user-qmmm)

USER-QMMM package :h4,link(user-qmmm)

The LAMMPS executable these steps produce is not yet functional for a

QM/MM simulation.  You must also build Quantum ESPRESSO and create a

:line

USER-QUIP package :h3,link(user-quip)

USER-QUIP package :h4,link(user-quip)

[CMake build]:

:line

USER-SMD package :h3,link(user-smd)

USER-SMD package :h4,link(user-smd)

[CMake build]:

-D EIGEN3_INCLUDE_DIR 	

-D EIGEN3_INCLUDE_DIR=path

[Traditional make]:

:line

USER-VTK package :h3,link(user-vtk)

USER-VTK package :h4,link(user-vtk)

[CMake build]: