mirror of https://github.com/lammps/lammps.git
provide cmbuild wrapper script for cmake. document it and add some improvements to CMake build docs
This commit is contained in:
Axel Kohlmeyer
parent
2c282b693e
commit
5779731da3
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@ -22,27 +22,31 @@ Makefile(s). Example:
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cd lammps # change to the LAMMPS distribution directory
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mkdir build; cd build # create a new directory (folder) for build
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cmake [options ...] ../cmake # configuration with (command-line) cmake
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make # compilation
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make # compilation (or use "cmbuild" from "tools/cmake")
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The cmake command will detect available features, enable selected
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The ``cmake`` command will detect available features, enable selected
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packages and options, and will generate the build environment. By default
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this build environment will be created for "Unix Makefiles" on most
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platforms and particularly on Linux. However, alternate build tools
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(e.g. Ninja) and project files for Integrated Development Environments
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(IDEs) like Eclipse, CodeBlocks, or Kate can be generated, too. This is
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selected via the "-G" command line flag. For the rest of the documentation
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selected via the ``-G`` command line flag. For the rest of the documentation
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we will assume that the build environment is generated for makefiles
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and thus the make command will be used to compile and link LAMMPS as
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indicated above, producing (by default) an executable called "lmp" and
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a library called "liblammps.a" in the "build" folder. When generating
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and thus the ``make`` command will be used to compile and link LAMMPS as
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indicated above, producing (by default) an executable called ``lmp`` and
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a library called ``liblammps.a`` in the ``build`` folder. When generating
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a build environment for the "Ninja" build tool, the build command would
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be "ninja" instead of "make".
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be ``ninja`` instead of ``make``. Or you may copy the ``cmbuild`` script
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from the :ref:`tools/cmake folder <cmake>` somewhere in your path and use that,
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as it will indirectly call CMake with the configured tool. This is
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particularly, if you configured the build folder with a build tool
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in a non-standard location or name using ``-D CMAKE_MAKE_PROGRAM=<name>``.
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If your machine has multiple CPU cores (most do these days), using a
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command like "make -jN" (with N being the number of available local
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command like ``make -j N`` (with N being the number of available local
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CPU cores) can be much faster. If you plan to do development on
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LAMMPS or need to re-compile LAMMPS repeatedly, installation of the
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ccache (= Compiler Cache) software may speed up repeated compilation
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``ccache`` (= Compiler Cache) software may speed up repeated compilation
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even more.
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After compilation, you may optionally install the LAMMPS executable into
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@ -60,9 +64,11 @@ to ${HOME}/.local
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----------
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.. _cmake_build:
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There are 3 variants of the CMake command itself: a command-line version
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(*cmake* or *cmake3*), a text mode UI version (*ccmake* or *ccmake3*),
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and a graphical GUI version (*cmake-gui*). You can use any of them
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(``cmake`` or ``cmake3``), a text mode UI version (``ccmake`` or ``ccmake3``),
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and a graphical GUI version (``cmake-gui``). You can use any of them
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interchangeably to configure and create the LAMMPS build environment.
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On Linux all the versions produce a Makefile as their output by default.
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See more details on each below.
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@ -75,7 +81,7 @@ the :doc:`Build <Build>` doc page.
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You must perform the CMake build system generation and compilation in
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a new directory you create. It can be anywhere on your local machine.
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In these Build pages we assume that you are building in a directory
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called "lammps/build". You can perform separate builds independently
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called ``lammps/build``. You can perform separate builds independently
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with different options, so long as you perform each of them in a
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separate directory you create. All the auxiliary files created by one
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build process (executable, object files, log files, etc) are stored in
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@ -84,10 +90,10 @@ this directory or sub-directories within it that CMake creates.
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.. note::
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To perform a CMake build, no packages can be installed or a build
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been previously attempted in the LAMMPS src directory by using "make"
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been previously attempted in the LAMMPS src directory by using ``make``
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commands to :doc:`perform a conventional LAMMPS build <Build_make>`.
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CMake detects if this is the case and generates an error, telling you
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to type "make no-all purge" in the src directory to un-install all
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to type ``make no-all purge`` in the src directory to un-install all
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packages. The purge removes all the \*.h files auto-generated by
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make.
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@ -40,33 +40,61 @@ own sub-directories with their own Makefiles and/or README files.
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Pre-processing tools
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====================
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+-----------------------------+------------------------+----------------------+----------------------------------+----------------------------------+-----------------------------+
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| :ref:`amber2lmp <amber>` | :ref:`ch2lmp <charmm>` | :ref:`chain <chain>` | :ref:`createatoms <createatoms>` | :ref:`drude <drude>` | :ref:`eam database <eamdb>` |
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+-----------------------------+------------------------+----------------------+----------------------------------+----------------------------------+-----------------------------+
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| :ref:`eam generate <eamgn>` | :ref:`eff <eff>` | :ref:`ipp <ipp>` | :ref:`micelle2d <micelle>` | :ref:`moltemplate <moltemplate>` | :ref:`msi2lmp <msi>` |
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+-----------------------------+------------------------+----------------------+----------------------------------+----------------------------------+-----------------------------+
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| :ref:`polybond <polybond>` | | | | | |
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+-----------------------------+------------------------+----------------------+----------------------------------+----------------------------------+-----------------------------+
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.. table_from_list::
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:columns: 6
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* :ref:`amber2lmp <amber>`
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* :ref:`ch2lmp <charmm>`
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* :ref:`chain <chain>`
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* :ref:`createatoms <createatoms>`
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* :ref:`drude <drude>`
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* :ref:`eam database <eamdb>`
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* :ref:`eam generate <eamgn>`
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* :ref:`eff <eff>`
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* :ref:`ipp <ipp>`
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* :ref:`micelle2d <micelle>`
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* :ref:`moltemplate <moltemplate>`
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* :ref:`msi2lmp <msi>`
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* :ref:`polybond <polybond>`
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Post-processing tools
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=====================
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+--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+
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| :ref:`amber2lmp <amber>` | :ref:`binary2txt <binary>` | :ref:`ch2lmp <charmm>` | :ref:`colvars <colvars>` | :ref:`eff <eff>` | :ref:`fep <fep>` |
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+--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+
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| :ref:`lmp2arc <arc>` | :ref:`lmp2cfg <cfg>` | :ref:`matlab <matlab>` | :ref:`phonon <phonon>` | :ref:`pymol_asphere <pymol>` | :ref:`python <pythontools>` |
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+--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+
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| :ref:`reax <reax_tool>` | :ref:`replica <replica>` | :ref:`smd <smd>` | :ref:`spin <spin>` | :ref:`xmgrace <xmgrace>` | |
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+--------------------------+----------------------------+------------------------+--------------------------+-------------------------------+-----------------------------+
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.. table_from_list::
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:columns: 6
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* :ref:`amber2lmp <amber>`
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* :ref:`binary2txt <binary>`
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* :ref:`ch2lmp <charmm>`
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* :ref:`colvars <colvars>`
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* :ref:`eff <eff>`
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* :ref:`fep <fep>`
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* :ref:`lmp2arc <arc>`
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* :ref:`lmp2cfg <cfg>`
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* :ref:`matlab <matlab>`
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* :ref:`phonon <phonon>`
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* :ref:`pymol_asphere <pymol>`
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* :ref:`python <pythontools>`
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* :ref:`reax <reax_tool>`
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* :ref:`replica <replica>`
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* :ref:`smd <smd>`
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* :ref:`spin <spin>`
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* :ref:`xmgrace <xmgrace>`
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Miscellaneous tools
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===================
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+--------------------------+----------------------+-------------------+--------------------+---------------------------------------+
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| :ref:`doxygen <doxygen>` | :ref:`emacs <emacs>` | :ref:`i-pi <ipi>` | :ref:`kate <kate>` | :ref:`singularity <singularity_tool>` |
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+--------------------------+----------------------+-------------------+--------------------+---------------------------------------+
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| :ref:`vim <vim>` | | | | |
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+--------------------------+----------------------+-------------------+--------------------+---------------------------------------+
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.. table_from_list::
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:columns: 6
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* :ref:`CMake <cmake>`
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* :ref:`doxygen <doxygen>`
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* :ref:`emacs <emacs>`
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* :ref:`i-pi <ipi>`
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* :ref:`kate <kate>`
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* :ref:`singularity <singularity_tool>`
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* :ref:`vim <vim>`
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----------
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@ -157,6 +185,30 @@ See the def.chain or def.chain.ab files in the tools directory for
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examples of definition files. This tool was used to create the system
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for the :doc:`chain benchmark <Speed_bench>`.
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----------
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.. _cmake:
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CMake tools
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-----------
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The ``cmbuild`` script is a wrapper around using ``cmake --build <dir>
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--target`` and allows compiling LAMMPS in a :ref:`CMake build folder
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<cmake_build>` with a make-like syntax regardless of the actual build
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tool and the specific name of the program used (e.g. ``ninja-v1.10`` or
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``gmake``) when using ``-D CMAKE_MAKE_PROGRAM=<name>``.
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.. parsed-literal::
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Usage: cmbuild [-v] [-h] [-C <dir>] [-j <num>] [<target1> [<target2>] ...]
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Options:
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-h print this message
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-j <NUM> allow processing of NUM concurrent tasks
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-C DIRECTORY execute build in folder DIRECTORY
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-v produce verbose output
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----------
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.. _colvars:
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45
tools/README
45
tools/README
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@ -12,36 +12,37 @@ at.
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These are the included tools:
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amber2lmp python scripts for using AMBER to setup LAMMPS input
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binary2txt convert a LAMMPS dump file from binary to ASCII text
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ch2lmp convert CHARMM files to LAMMPS input
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chain create a data file of bead-spring chains
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colvars post-process output of the fix colvars command
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createatoms generate lattices of atoms within a geometry
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amber2lmp python scripts for using AMBER to setup LAMMPS input
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binary2txt convert a LAMMPS dump file from binary to ASCII text
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ch2lmp convert CHARMM files to LAMMPS input
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chain create a data file of bead-spring chains
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cmake tools and scripts for use with CMake
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colvars post-process output of the fix colvars command
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createatoms generate lattices of atoms within a geometry
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drude create Drude core/electron atom pairs in a data file
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eam_database one tool to generate EAM alloy potential files
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eam_generate 2nd tool to generate EAM alloy potential files
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eff scripts for working with the eFF (electron force field)
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emacs add-ons to EMACS editor for editing LAMMPS input scripts
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fep scripts for free-energy perturbation with USER-FEP pkg
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eam_database one tool to generate EAM alloy potential files
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eam_generate 2nd tool to generate EAM alloy potential files
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eff scripts for working with the eFF (electron force field)
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emacs add-ons to EMACS editor for editing LAMMPS input scripts
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fep scripts for free-energy perturbation with USER-FEP pkg
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i-pi Python wrapper for performing path-integral MD (PIMD)
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ipp input pre-processor Perl tool for creating input scripts
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ipp input pre-processor Perl tool for creating input scripts
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kate add-ons to Kate editor for editing LAMMPS input scripts
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lmp2arc convert LAMMPS output to Accelrys Insight format
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lmp2cfg convert LAMMPS output to CFG files for AtomEye viz
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matlab MatLab scripts for post-processing LAMMPS output
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micelle2d create a data file of small lipid chains in solvent
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lmp2arc convert LAMMPS output to Accelrys Insight format
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lmp2cfg convert LAMMPS output to CFG files for AtomEye viz
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matlab MatLab scripts for post-processing LAMMPS output
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micelle2d create a data file of small lipid chains in solvent
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moltemplate Instructions for installing the Moltemplate builder program
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msi2lmp use Accelrys Insight code to setup LAMMPS input
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msi2lmp use Accelrys Insight code to setup LAMMPS input
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phonon post-process output of the fix phonon command
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polybond Python tool for programmable polymer bonding
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pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
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python Python scripts for post-processing LAMMPS output
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reax Tools for analyzing output of ReaxFF simulations
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replica tool to reorder LAMMPS replica trajectories according to temperature
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pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
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python Python scripts for post-processing LAMMPS output
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reax Tools for analyzing output of ReaxFF simulations
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replica tool to reorder LAMMPS replica trajectories according to temperature
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smd convert Smooth Mach Dynamics triangles to VTK
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spin perform a cubic polynomial interpolation of a GNEB MEP
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vim add-ons to VIM editor for editing LAMMPS input scripts
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vim add-ons to VIM editor for editing LAMMPS input scripts
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xmgrace a collection of scripts to generate xmgrace plots
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For tools that are single C, C++, or Fortran files, a Makefile for
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@ -0,0 +1,69 @@
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#!/bin/bash
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# make like wrapper around "cmake --build"
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# (c) 2020 Axel Kohlmeyer <akohlmey@temple.edu>
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# This file is in the public domain
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WORKDIR="${PWD}"
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PARAMS=""
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MYARGS=""
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usage()
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{
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echo "Usage: cmbuild [-v] [-h] [-C <dir>] [-j <num>] [<target1> [<target2>] ...]" >&2
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}
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help()
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{
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usage
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cat >&2 <<EOF
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Options:
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-h print this message
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-j <NUM> allow processing of NUM concurrent tasks
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-C DIRECTORY execute build in folder DIRECTORY
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-v produce verbose output
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EOF
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}
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while (( "$#" )); do
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case "$1" in
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-C)
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WORKDIR="$2"
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shift 2
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;;
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-v)
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MYARGS="${MYARGS} -v"
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shift
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;;
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-h)
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help
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exit 2
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;;
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-j)
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MYARGS="${MYARGS} -j $2"
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shift 2
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;;
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--)
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shift
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break
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;;
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-*)
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echo "Error: Unsupported flag $1" >&2
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echo
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usage
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exit 1
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;;
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*)
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PARAMS="${PARAMS} $1"
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shift
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;;
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esac
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done
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if [ ! -f "${WORKDIR}/CMakeCache.txt" ] ; then
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echo "Must execute in a CMake build directory or use -C flag to select one" >&2
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exit 3
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fi
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eval set -- "${PARAMS} $@"
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exec cmake --build "${WORKDIR}" ${MYARGS} --target "$@"
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