From c7560a63e3ecb989d33173ff76154757ce93cd29 Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Mon, 10 Oct 2022 14:14:09 +0200 Subject: [PATCH 1/2] BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp --- cmake/Modules/Packages/ML-PACE.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 70378fcccb..c82ba50d01 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,6 +1,6 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.09.27.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.09.27.fix10Oct.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "ad6c8597076479bd55059f5947d51acc" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "766cebcc0e5c4b8430c2f3cd202d9905" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) From 341bb575553b0aec0431771ff031af2ee62661e4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 10 Oct 2022 08:45:33 -0700 Subject: [PATCH 2/2] Update Install.py --- lib/pace/Install.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/pace/Install.py b/lib/pace/Install.py index 14988c83cf..c48888f159 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -18,11 +18,11 @@ from install_helpers import fullpath, geturl, checkmd5sum # settings thisdir = fullpath('.') -version ='v.2022.09.27' +version ='v.2022.09.27.fix10Oct' # known checksums for different PACE versions. used to validate the download. checksums = { \ - 'v.2022.09.27': 'ad6c8597076479bd55059f5947d51acc' + 'v.2022.09.27.fix10Oct': '766cebcc0e5c4b8430c2f3cd202d9905' } parser = ArgumentParser(prog='Install.py',