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Updated READMEs in lib/pace and src/USER-PACE

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Aidan Thompson 2021-04-08 13:00:20 -06:00
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This directory contains files required to use the USER-PACE package.
This directory contains files required to use the USER-PACE package,
which 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
You can type "make lib-pace" from the src directory to see help on
how to download and build this library via make commands, or you can
do the same thing by typing "python Install.py" from within this
directory.
More information about the USER-PACE implementation of ACE
is available here:
https://github.com/ICAMS/lammps-user-pace

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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
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
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.
More information about the USER-PACE implementation of ACE
is available here:
https://github.com/ICAMS/lammps-user-pace