diff --git a/cmake/Modules/Packages/USER-PACE.cmake b/cmake/Modules/Packages/USER-PACE.cmake index e8262f7d40..df1fb023a5 100644 --- a/cmake/Modules/Packages/USER-PACE.cmake +++ b/cmake/Modules/Packages/USER-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.2.3.upd2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "8fd1162724d349b930e474927197f20d" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.4.9.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_MD5 "4db54962fbd6adcf8c18d46e1798ceb5" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/lib/pace/Install.py b/lib/pace/Install.py index 91aa8b3a46..08bbb331bb 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -12,20 +12,22 @@ from argparse import ArgumentParser sys.path.append('..') from install_helpers import fullpath, geturl, checkmd5sum -parser = ArgumentParser(prog='Install.py', - description="LAMMPS library build wrapper script") - # settings thisdir = fullpath('.') -version = "v.2021.2.3.upd2" +version = 'v.2021.4.9' # known checksums for different PACE versions. used to validate the download. checksums = { \ - 'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d', \ + 'v.2021.2.3.upd2' : '8fd1162724d349b930e474927197f20d', + 'v.2021.4.9' : '4db54962fbd6adcf8c18d46e1798ceb5', } +parser = ArgumentParser(prog='Install.py', + description="LAMMPS library build wrapper script") + + # help message HELP = """ diff --git a/potentials/Cu-PBE-core-rep.ace b/potentials/Cu-PBE-core-rep.ace index 338675f718..511bb9af7f 100644 --- a/potentials/Cu-PBE-core-rep.ace +++ b/potentials/Cu-PBE-core-rep.ace @@ -1,3 +1,5 @@ +# DATE: 2021-04-08 UNITS: metal CONTRIBUTOR: Yury Lysogorskiy CITATION: npj Comp. Mat., submitted (2021) + nelements=1 elements: Cu diff --git a/src/USER-PACE/pair_pace.cpp b/src/USER-PACE/pair_pace.cpp index c12753603a..f59291b33e 100644 --- a/src/USER-PACE/pair_pace.cpp +++ b/src/USER-PACE/pair_pace.cpp @@ -25,6 +25,7 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include "neigh_list.h" #include "neigh_request.h" #include "neighbor.h" +#include "update.h" #include #include @@ -252,6 +253,10 @@ void PairPACE::settings(int narg, char **arg) { if (narg > 1) error->all(FLERR,"Illegal pair_style command."); + // ACE potentials are parameterized in metal units + if (strcmp("metal",update->unit_style) != 0) + error->all(FLERR,"ACE potentials require 'metal' units"); + recursive = true; // default evaluator style: RECURSIVE if (narg > 0) { if (strcmp(arg[0], RECURSIVE_KEYWORD) == 0)