Commit 85d7f7dd authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'cmake_presets' of https://github.com/rbberger/lammps into collected-cmake-changes

parents ee0e9f94 4d629872

cmake/CMakeLists.txt

+4 −1
Original line number Diff line number Diff line
@@ -142,7 +142,10 @@ set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANU 
  USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD

  USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)

set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)

foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" OFF)

endforeach()

foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" OFF)

endforeach()

cmake/README.md

+26 −10
Original line number Diff line number Diff line
@@ -22,6 +22,7 @@ tasks, act as a reference and provide examples of typical use cases. 
   * [Building LAMMPS using cmake](#building-lammps-using-cmake-1)

      * [Prerequisites](#prerequisites)

      * [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)

      * [LAMMPS Configuration Options](#lammps-configuration-options)
@@ -150,6 +151,31 @@ build directory. 
```

make

```

# Defining and using presets



The CMake build exposes a lot of different options. In the old build system

some of the package selections were possible by using special make target like

`make yes-std` or `make no-lib`. Achieving the same result with cmake requires

specifying all options manually. This can quickly become a very long command

line that is hard to handle.  While these could be stored in a simple script

file, there is another way of defining "presets" to compile LAMMPS in a certain

way.



A preset is a regular CMake script file that can use constructs such as

variables, lists and for-loops to manipulate configuration options and create

an [*initial cache*](https://cmake.org/cmake/help/v3.12/manual/cmake.1.html).

Options must be set with the `CACHE` and `FORCE` flag to ensure they are

considered even during a second cmake run.



Such a file can then be passed to cmake via the `-C` flag. Several examples of

presets can be found in the `cmake/presets` folder.



```bash

# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package

mkdir build

cd build

cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on

```



# Reference
@@ -374,16 +400,6 @@ make 
</tr>

</thead>

<tbody>

<tr>

  <td><code>ENABLE_ALL</code></td>

  <td>Enable all default packages</td>

  <td>

  <dl>

    <dt><code>off</code> (default)</dt>

    <dt><code>on</code></dt>

  </dl>

  </td>

</tr>

<tr>

  <td><code>PKG_ASPHERE</code></td>

  <td>Computes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d triangles.</td>

cmake/presets/all_off.cmake

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set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU

                      GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC

                      MOLECULE MPIIO MSCG OPT PERI POEMS

                      PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)



set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS

                  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD

                  USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

                  USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE

                  USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB

                  USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-UEF USER-VTK)



set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI

                      USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE

                      USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)



set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})



foreach(PKG ${ALL_PACKAGES})

  set(PKG_${PKG} OFF CACHE BOOL "" FORCE)

endforeach()

cmake/presets/all_on.cmake

0 → 100644
+22 −0
Original line number Diff line number Diff line 
set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU

                      GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC

                      MOLECULE MPIIO MSCG OPT PERI POEMS

                      PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI)



set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS

                  USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD

                  USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

                  USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE

                  USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB

                  USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY

                  USER-UEF USER-VTK)



set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI

                      USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE

                      USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK)



set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES})



foreach(PKG ${ALL_PACKAGES})

  set(PKG_${PKG} ON CACHE BOOL "" FORCE)

endforeach()

cmake/presets/manual_selection.cmake

0 → 100644
+69 −0
Original line number Diff line number Diff line 
set(PKG_ASPHERE OFF CACHE BOOL "" FORCE)

set(PKG_BODY OFF CACHE BOOL "" FORCE)

set(PKG_CLASS2 OFF CACHE BOOL "" FORCE)

set(PKG_COLLOID OFF CACHE BOOL "" FORCE)

set(PKG_COMPRESS OFF CACHE BOOL "" FORCE)

set(PKG_CORESHELL OFF CACHE BOOL "" FORCE)

set(PKG_DIPOLE OFF CACHE BOOL "" FORCE)

set(PKG_GPU OFF CACHE BOOL "" FORCE)

set(PKG_GRANULAR OFF CACHE BOOL "" FORCE)

set(PKG_KIM OFF CACHE BOOL "" FORCE)

set(PKG_KOKKOS OFF CACHE BOOL "" FORCE)

set(PKG_KSPACE OFF CACHE BOOL "" FORCE)

set(PKG_LATTE OFF CACHE BOOL "" FORCE)

set(PKG_LIB OFF CACHE BOOL "" FORCE)

set(PKG_MANYBODY OFF CACHE BOOL "" FORCE)

set(PKG_MC OFF CACHE BOOL "" FORCE)

set(PKG_MEAM OFF CACHE BOOL "" FORCE)

set(PKG_MISC OFF CACHE BOOL "" FORCE)

set(PKG_MOLECULE OFF CACHE BOOL "" FORCE)

set(PKG_MPIIO OFF CACHE BOOL "" FORCE)

set(PKG_MSCG OFF CACHE BOOL "" FORCE)

set(PKG_OPT OFF CACHE BOOL "" FORCE)

set(PKG_PERI OFF CACHE BOOL "" FORCE)

set(PKG_POEMS OFF CACHE BOOL "" FORCE)

set(PKG_PYTHOFF OFF CACHE BOOL "" FORCE)

set(PKG_QEQ OFF CACHE BOOL "" FORCE)

set(PKG_REAX OFF CACHE BOOL "" FORCE)

set(PKG_REPLICA OFF CACHE BOOL "" FORCE)

set(PKG_RIGID OFF CACHE BOOL "" FORCE)

set(PKG_SHOCK OFF CACHE BOOL "" FORCE)

set(PKG_SNAP OFF CACHE BOOL "" FORCE)

set(PKG_SRD OFF CACHE BOOL "" FORCE)

set(PKG_VOROFFOI OFF CACHE BOOL "" FORCE)



set(PKG_USER OFF CACHE BOOL "" FORCE)

set(PKG_USER-ATC OFF CACHE BOOL "" FORCE)

set(PKG_USER-AWPMD OFF CACHE BOOL "" FORCE)

set(PKG_USER-BOCS OFF CACHE BOOL "" FORCE)

set(PKG_USER-CGDNA OFF CACHE BOOL "" FORCE)

set(PKG_USER-CGSDK OFF CACHE BOOL "" FORCE)

set(PKG_USER-COLVARS OFF CACHE BOOL "" FORCE)

set(PKG_USER-DIFFRACTIOFF OFF CACHE BOOL "" FORCE)

set(PKG_USER-DPD OFF CACHE BOOL "" FORCE)

set(PKG_USER-DRUDE OFF CACHE BOOL "" FORCE)

set(PKG_USER-EFF OFF CACHE BOOL "" FORCE)

set(PKG_USER-FEP OFF CACHE BOOL "" FORCE)

set(PKG_USER-H5MD OFF CACHE BOOL "" FORCE)

set(PKG_USER-INTEL OFF CACHE BOOL "" FORCE)

set(PKG_USER-LB OFF CACHE BOOL "" FORCE)

set(PKG_USER-MANIFOLD OFF CACHE BOOL "" FORCE)

set(PKG_USER-MEAMC OFF CACHE BOOL "" FORCE)

set(PKG_USER-MESO OFF CACHE BOOL "" FORCE)

set(PKG_USER-MGPT OFF CACHE BOOL "" FORCE)

set(PKG_USER-MISC OFF CACHE BOOL "" FORCE)

set(PKG_USER-MOFFF OFF CACHE BOOL "" FORCE)

set(PKG_USER-MOLFILE OFF CACHE BOOL "" FORCE)

set(PKG_USER-NETCDF OFF CACHE BOOL "" FORCE)

set(PKG_USER-OMP OFF CACHE BOOL "" FORCE)

set(PKG_USER-PHOFFOFF OFF CACHE BOOL "" FORCE)

set(PKG_USER-QMMM OFF CACHE BOOL "" FORCE)

set(PKG_USER-QTB OFF CACHE BOOL "" FORCE)

set(PKG_USER-QUIP OFF CACHE BOOL "" FORCE)

set(PKG_USER-REAXC OFF CACHE BOOL "" FORCE)

set(PKG_USER-SMD OFF CACHE BOOL "" FORCE)

set(PKG_USER-SMTBQ OFF CACHE BOOL "" FORCE)

set(PKG_USER-SPH OFF CACHE BOOL "" FORCE)

set(PKG_USER-TALLY OFF CACHE BOOL "" FORCE)

set(PKG_USER-UEF OFF CACHE BOOL "" FORCE)

set(PKG_USER-VTK OFF CACHE BOOL "" FORCE)

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