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