Include packages in build
=========================

In LAMMPS, a package is a group of files that enable a specific set of
features.  For example, force fields for molecular systems or
rigid-body constraints are in packages.  In the src directory, each
package is a sub-directory with the package name in capital letters.

An overview of packages is given on the :doc:`Packages <Packages>` doc
page.  Brief overviews of each package are on the :doc:`Packages details <Packages_details>` page.

When building LAMMPS, you can choose to include or exclude each
package.  In general there is no need to include a package if you
never plan to use its features.

If you get a run-time error that a LAMMPS command or style is
"unknown", it is often because the command is contained in a package,
and your build did not include that package.  If the command or style
*is* available in a package included in the LAMMPS distribution,
the error message will indicate which package would be needed.
Running LAMMPS with the :doc:`-h command-line switch <Run_options>`
will print *all* optional commands and packages that were enabled
when building that executable.

For the majority of packages, if you follow the single step below to
include it, you can then build LAMMPS exactly the same as you would
without any packages installed.  A few packages may require additional
steps, as explained on the :doc:`Build extras <Build_extras>` page.

These links take you to the extra instructions for those select
packages:

.. table_from_list::
   :columns: 6

   * :ref:`ADIOS <adios>`
   * :ref:`ATC <atc>`
   * :ref:`AWPMD <awpmd>`
   * :ref:`COLVARS <colvars>`
   * :ref:`COMPRESS <compress>`
   * :ref:`GPU <gpu>`
   * :ref:`H5MD <h5md>`
   * :ref:`INTEL <intel>`
   * :ref:`KIM <kim>`
   * :ref:`KOKKOS <kokkos>`
   * :ref:`LATTE <latte>`
   * :ref:`MACHDYN <machdyn>`
   * :ref:`MESSAGE <message>`
   * :ref:`ML-HDNNP <ml-hdnnp>`
   * :ref:`ML-PACE <ml-pace>`
   * :ref:`ML-QUIP <ml-quip>`
   * :ref:`MOLFILE <molfile>`
   * :ref:`MSCG <mscg>`
   * :ref:`NETCDF <netcdf>`
   * :ref:`OPENMP <openmp>`
   * :ref:`OPT <opt>`
   * :ref:`PLUMED <plumed>`
   * :ref:`POEMS <poems>`
   * :ref:`PYTHON <python>`
   * :ref:`QMMM <qmmm>`
   * :ref:`SCAFACOS <scafacos>`
   * :ref:`VORONOI <voronoi>`
   * :ref:`VTK <vtk>`

The mechanism for including packages is simple but different for CMake
versus make.

.. tabs::

   .. tab:: CMake build

      .. code-block:: csh

         -D PKG_NAME=value          # yes or no (default)

      Examples:

      .. code-block:: csh

         -D PKG_MANYBODY=yes
         -D PKG_INTEL=yes

      All packages are included the same way.  See the shortcut section
      below for how to install many packages at once with CMake.

      .. note::

         If you switch between building with CMake and make builds, no
         packages in the src directory can be installed when you invoke
         ``cmake``.  CMake will give an error if that is not the case,
         indicating how you can un-install all packages in the src dir.

   .. tab:: Traditional make

      .. code-block:: bash

         cd lammps/src
         make ps                    # check which packages are currently installed
         make yes-name              # install a package with name
         make no-name               # un-install a package with name
         make mpi                   # build LAMMPS with whatever packages are now installed

      Examples:

      .. code-block:: bash

         make no-rigid
         make yes-intel

      All packages are included the same way.  See the shortcut section
      below for how to install many packages at once with make.

      .. note::

         You must always re-build LAMMPS (via make) after installing or
         un-installing a package, for the action to take effect. The
         included dependency tracking will make certain only files that
         are required to be rebuilt are recompiled.

      .. note::

         You cannot install or un-install packages and build LAMMPS in a
         single make command with multiple targets, e.g. ``make
         yes-colloid mpi``.  This is because the make procedure creates
         a list of source files that will be out-of-date for the build
         if the package configuration changes within the same command.
         You can include or exclude multiple packages in a single make
         command, e.g. ``make yes-colloid no-manybody``.


Information for both build systems
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Almost all packages can be included or excluded in a LAMMPS build,
independent of the other packages.  However, some packages include files
derived from files in other packages.  LAMMPS checks for this and does
the right thing.  Individual files are only included if their
dependencies are already included.  Likewise, if a package is excluded,
other files dependent on that package are also excluded.

.. note::

   By default no packages are installed.  Prior to August 2018, however,
   if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, MOLECULE)
   were pre-installed via the traditional make procedure in the ``src``
   directory.  That is no longer the case, so that CMake will build
   as-is without needing to un-install those packages.

----------

.. _cmake_presets:

CMake presets for installing many packages
""""""""""""""""""""""""""""""""""""""""""

Instead of specifying all the CMake options via the command-line,
CMake allows initializing its settings cache using script files.
These are regular CMake files which can manipulate and set CMake
variables (which represent selected options), and can also contain
control flow constructs for more complex operations.

LAMMPS includes several of these files to define configuration
"presets", similar to the options that exist for the Make based
system. Using these files you can enable/disable portions of the
available packages in LAMMPS. If you need a custom preset you can take
one of them as a starting point and customize it to your needs.

.. code-block:: bash

    cmake -C ../cmake/presets/basic.cmake    [OPTIONS] ../cmake  # enable just a few core packages
    cmake -C ../cmake/presets/most.cmake     [OPTIONS] ../cmake  # enable most packages
    cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake  # enable packages which download sources or potential files
    cmake -C ../cmake/presets/nolib.cmake    [OPTIONS] ../cmake  # disable packages that do require extra libraries or tools
    cmake -C ../cmake/presets/clang.cmake    [OPTIONS] ../cmake  # change settings to use the Clang compilers by default
    cmake -C ../cmake/presets/gcc.cmake      [OPTIONS] ../cmake  # change settings to use the GNU compilers by default
    cmake -C ../cmake/presets/intel.cmake    [OPTIONS] ../cmake  # change settings to use the Intel compilers by default
    cmake -C ../cmake/presets/pgi.cmake      [OPTIONS] ../cmake  # change settings to use the PGI compilers by default
    cmake -C ../cmake/presets/all_on.cmake   [OPTIONS] ../cmake  # enable all packages
    cmake -C ../cmake/presets/all_off.cmake  [OPTIONS] ../cmake  # disable all packages
    mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake  #  compile with MinGW cross compilers

.. note::

   Running cmake this way manipulates the CMake settings cache in your
   current build directory.  You can combine multiple presets and options
   in a single cmake run, or change settings incrementally by running
   cmake with new flags.  If you use a present for selecting a set of
   compilers, it will reset all settings from previous CMake runs.


Example
"""""""

.. code-block:: bash

   # build LAMMPS with most commonly used packages, but then remove
   # those requiring additional library or tools, but still enable
   # GPU package and configure it for using CUDA. You can run.
   mkdir build
   cd build
   cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on -D GPU_API=cuda ../cmake

   # to add another package, say BODY to the previous configuration you can run:
   cmake -D PKG_BODY=on .

   # to reset the package selection from above to the default of no packages
   # but leaving all other settings untouched. You can run:
   cmake -C ../cmake/presets/all_off.cmake .

----------

Make shortcuts for installing many packages
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

The following commands are useful for managing package source files
and their installation when building LAMMPS via traditional make.
Just type ``make`` in lammps/src to see a one-line summary.

These commands install/un-install sets of packages:

.. code-block:: bash

    make yes-all                        # install all packages
    make no-all                         # uninstall all packages
    make yes-basic                      # install a few commonly used packages'
    make no-basic                       # remove a few commonly used packages'
    make yes-most                       # install most packages w/o libs'
    make no-most                        # remove most packages w/o libs'
    make yes-lib                        # install packages that require extra libraries
    make no-lib                         # uninstall packages that require extra libraries
    make yes-ext                        # install packages that require external libraries
    make no-ext                         # uninstall packages that require external libraries

which install/un-install various sets of packages.  Typing ``make
package`` will list all the these commands.

.. note::

   Installing or un-installing a package for the make based build process
   works by simply copying files back and forth between the main source
   directory src and the sub-directories with the package name (e.g.
   src/KSPACE, src/ATC), so that the files are included or excluded
   when LAMMPS is built.  Only source files in the src folder will be
   compiled.

The following make commands help manage files that exist in both the
src directory and in package sub-directories.  You do not normally
need to use these commands unless you are editing LAMMPS files or are
updating LAMMPS via git.

Type ``make package-status`` or ``make ps`` to show which packages are
currently installed.  For those that are installed, it will list any
files that are different in the src directory and package
sub-directory.

Type ``make package-installed`` or ``make pi`` to show which packages are
currently installed, without listing the status of packages that are
not installed.

Type ``make package-update`` or ``make pu`` to overwrite src files with
files from the package sub-directories if the package is installed.  It
should be used after the checkout has been :doc:`updated or changed
withy git <Install_git>`, this will only update the files in the package
sub-directories, but not the copies in the src folder.

Type ``make package-overwrite`` to overwrite files in the package
sub-directories with src files.

Type ``make package-diff`` to list all differences between pairs of
files in both the source directory and the package directory.
