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Updated READMEs in lib/pace and src/USER-PACE
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This directory contains files required to use the USER-PACE package.
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This directory contains files required to use the USER-PACE package,
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which provides the pace pair style, an efficient implementation of
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the Atomic Cluster Expansion 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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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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Ruhr University Bochum, Germany, http://www.icams.de
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You can type "make lib-pace" from the src directory to see help on
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how to download and build this library via make commands, or you can
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do the same thing by typing "python Install.py" from within this
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directory.
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More information about the USER-PACE implementation of ACE
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is available here:
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https://github.com/ICAMS/lammps-user-pace
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The USER-PACE package,
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provides the pace pair style, an efficient implementation of
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the Atomic Cluster Expansion 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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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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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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in lib/pace or somewhere else,
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which must be done before building LAMMPS with this
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package. Details of the download, build, and install process for
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this package usng traditional make (not CMake) are given in the
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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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general information on building LAMMPS with external libraries
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using either traditional make or CMake.
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More information about the USER-PACE implementation of ACE
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is available here:
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https://github.com/ICAMS/lammps-user-pace
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