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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
This commit is contained in:
Yury Lysogorskiy 2021-04-09 13:31:40 +02:00
parent 0aee75857a
commit 7b45b691f4
4 changed files with 16 additions and 7 deletions
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4
cmake/Modules/Packages/USER-PACE.cmake
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@ -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)

12
lib/pace/Install.py
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@ -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 = """

2
potentials/Cu-PBE-core-rep.ace
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@ -1,3 +1,5 @@
# DATE: 2021-04-08 UNITS: metal CONTRIBUTOR: Yury Lysogorskiy <yury.lysogorskiy@ruhr-uni-bochum.de> CITATION: npj Comp. Mat., submitted (2021)
nelements=1
elements: Cu

5
src/USER-PACE/pair_pace.cpp
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@ -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 <cmath>
#include <cstring>
@ -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)