From 63aa467959b590ee2cb0eecbb5d6b2784d5bc88e Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Wed, 4 Oct 2023 12:32:24 +0200 Subject: [PATCH 1/2] add support of computing B-grads (and C-tilde grads) --- 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 6cdb751617..30aa433a58 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.2023.01.3.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.10.04.pre.tar.gz" CACHE STRING "URL for PACE evaluator library sources") -set(PACELIB_MD5 "4f0b3b5b14456fe9a73b447de3765caa" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +set(PACELIB_MD5 "61ba11a37ee00de8365b18b521d394a6" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) GetFallbackURL(PACELIB_URL PACELIB_FALLBACK) From 0536e0e7b3c2985dafb4ff28173705cc00c84cd7 Mon Sep 17 00:00:00 2001 From: Yury Lysogorskiy Date: Wed, 4 Oct 2023 12:38:25 +0200 Subject: [PATCH 2/2] upd Install.py (new version v.2023.10.04.pre and checksum) --- 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 4f3cf299ac..2a8cd2f1f3 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -18,11 +18,11 @@ from install_helpers import fullpath, geturl, checkmd5sum, getfallback # settings thisdir = fullpath('.') -version ='v.2023.01.3.fix' +version ='v.2023.10.04.pre' # known checksums for different PACE versions. used to validate the download. checksums = { \ - 'v.2023.01.3.fix': '4f0b3b5b14456fe9a73b447de3765caa' + 'v.2023.10.04.pre': '61ba11a37ee00de8365b18b521d394a6' } parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script")