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Added minimal info on downloading and building PACE library

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This commit is contained in:
Aidan Thompson
2021-04-08 13:36:04 -06:00
parent 22a337b393
commit a39dc9f9b2
3 changed files with 47 additions and 11 deletions
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32
doc/src/Build_extras.rst
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@ -52,6 +52,7 @@ This is the list of packages that may require additional steps.
* :ref:`USER-MESONT <user-mesont>`
* :ref:`USER-MOLFILE <user-molfile>`
* :ref:`USER-NETCDF <user-netcdf>`
* :ref:`USER-PACE <user-pace>`
* :ref:`USER-PLUMED <user-plumed>`
* :ref:`USER-OMP <user-omp>`
* :ref:`USER-QMMM <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

4
doc/src/Packages_details.rst
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@ -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 <user-pace>` on the :doc:`Build extras <Build_extras>` page.
**Supporting info:**
* src/USER-PACE: filenames -> commands

22
src/USER-PACE/README
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@ -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.