lammps

History

Yury Lysogorskiy 2a054c17be - set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there - updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)		2022-06-02 23:01:54 +02:00
..
.gitignore	add .gitignore file to lib/pace folder	2021-04-07 19:29:22 -04:00
Install.py	- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there	2022-06-02 23:01:54 +02:00
Makefile	adopt for new multispecies PACE implementation	2021-09-29 16:04:09 +02:00
Makefile.lammps	adopt for new multispecies PACE implementation	2021-09-29 16:04:09 +02:00
README	rename USER-PACE to ML-PACE	2021-06-29 15:45:50 -04:00

README

This directory contains files required to use the ML-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 ML-PACE implementation of ACE is available
here:  https://github.com/ICAMS/lammps-user-pace