lammps

History

Yury Lysogorskiy 7b45b691f4 pair_pace.cpp: check that units are "metal" update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file add first comment line for potentials/Cu-PBE-core-rep.ace		2021-04-09 13:31:40 +02:00
..
.gitignore	add .gitignore file to lib/pace folder	2021-04-07 19:29:22 -04:00
Install.py	pair_pace.cpp: check that units are "metal"	2021-04-09 13:31:40 +02:00
Makefile	update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2	2021-04-08 16:06:05 +02:00
Makefile.lammps	add lib/pace/Makefile.lammps	2021-04-07 19:54:35 +02:00
README	Updated READMEs in lib/pace and src/USER-PACE	2021-04-08 13:00:20 -06:00

README

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