diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 3af018c656..726374a012 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -52,6 +52,7 @@ This is the list of packages that may require additional steps. * :ref:`USER-MESONT ` * :ref:`USER-MOLFILE ` * :ref:`USER-NETCDF ` + * :ref:`USER-PACE ` * :ref:`USER-PLUMED ` * :ref:`USER-OMP ` * :ref:`USER-QMMM ` @@ -1247,6 +1248,37 @@ be built for the most part with all major versions of the C++ language. ---------- +.. _user-pace: + +USER-PACE package +----------------------------- + +This package requires a library that can be downloaded and built +in lib/pace or somewhere else, which must be done before building +LAMMPS with this package. + +.. tabs:: + + .. tab:: CMake build + + The library download and build will happen automatically when USER-PACE + is requested. + + .. tab:: Traditional make + + You can download and build the USER-PACE library + in one step from the ``lammps/src`` dir, using these commands, + which invoke the ``lib/pace/Install.py`` script. + + .. code-block:: bash + + $ make lib-pace # print help message + $ make lib-pace args="-b" # download and build the default version in lib/pace + + You should not need to edit the ``lib/pace/Makefile.lammps`` file. + +---------- + .. _user-plumed: USER-PLUMED package diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1964a83717..b10983a35b 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1378,6 +1378,10 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1. ^4: University of British Columbia, Vancouver, BC, Canada +**Install:** + +This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. + **Supporting info:** * src/USER-PACE: filenames -> commands diff --git a/src/USER-PACE/README b/src/USER-PACE/README index 476edaef76..3d85c806e9 100644 --- a/src/USER-PACE/README +++ b/src/USER-PACE/README @@ -1,18 +1,18 @@ -The USER-PACE package, -provides the pace pair style, an efficient implementation of -the Atomic Cluster Expansion potential (ACE). -ACE is a methodology for deriving a highly accurate classical potential -fit to a large archive of quantum mechanical (DFT) data. +The USER-PACE package provides the pace pair style, +an efficient implementation of the Atomic Cluster Expansion +potential (ACE). + +ACE is a methodology for deriving a highly accurate classical +potential fit to a large archive of quantum mechanical (DFT) data. This package was written by Yury Lysogorskiy and others at ICAMS, the Interdisciplinary Centre for Advanced Materials Simulation, -Ruhr University Bochum, Germany, http://www.icams.de +Ruhr University Bochum, Germany (http://www.icams.de). This package requires a library that can be downloaded and built -in lib/pace or somewhere else, -which must be done before building LAMMPS with this -package. Details of the download, build, and install process for -this package usng traditional make (not CMake) are given in the -lib/pace/README file, and scripts are +in lib/pace or somewhere else, which must be done before building +LAMMPS with this package. Details of the download, build, and +install process for this package using traditional make (not CMake) +are given in the lib/pace/README file, and scripts are provided to help automate the process. Also see the LAMMPS manual for general information on building LAMMPS with external libraries using either traditional make or CMake.