diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index dd3bc83b7a..98a9496154 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,8 +1,8 @@ if(NOT DEFINED LOCAL_ML-PACE) # standard user scenario: get latest ML-PACE from github - set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") + set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.06.27.tar.gz" CACHE STRING "URL for PACE evaluator library sources") - set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") + set(PACELIB_MD5 "400f0a4b44c1ce64ae47796e6de4bba8" 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 bf4723a090..e7bcacefb7 100644 --- a/lib/pace/Install.py +++ b/lib/pace/Install.py @@ -18,7 +18,7 @@ from install_helpers import fullpath, geturl, checkmd5sum # settings thisdir = fullpath('.') -version = 'v.2021.10.25.fix2' +version ='v.2022.06.27' # known checksums for different PACE versions. used to validate the download. checksums = { \ @@ -27,7 +27,8 @@ checksums = { \ 'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', - 'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f' + 'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f', + 'v.2022.06.27': '400f0a4b44c1ce64ae47796e6de4bba8' } parser = ArgumentParser(prog='Install.py', diff --git a/lib/pace/Makefile b/lib/pace/Makefile index e6d7bff2b9..43e5287ecc 100644 --- a/lib/pace/Makefile +++ b/lib/pace/Makefile @@ -11,7 +11,7 @@ CNPY_CPP_PATH = src/cnpy CNPY_CPP_INC = $(CNPY_CPP_PATH) CNPY_SRC_FILES = $(CNPY_CPP_PATH)/cnpy.cpp -SRC_FILES = $(wildcard src/ML-PACE/*.cpp) +SRC_FILES = $(wildcard src/ML-PACE/ace/*.cpp) $(wildcard src/ML-PACE/ace-evaluator/*.cpp) SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) $(CNPY_SRC_FILES) # ------ DEFINITIONS ------ @@ -21,7 +21,7 @@ OBJ = $(SRC:.cpp=.o) # ------ SETTINGS ------ -CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS +CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE/ace -Isrc/ML-PACE/ace-evaluator -I$(YAML_CPP_INC) -I$(WIGNER_CPP_INC) -I$(CNPY_CPP_INC) -DEXTRA_C_PROJECTIONS ARCHIVE = ar ARCHFLAG = -rc diff --git a/lib/pace/Makefile.lammps b/lib/pace/Makefile.lammps index 7e4513e36d..cda4e81662 100644 --- a/lib/pace/Makefile.lammps +++ b/lib/pace/Makefile.lammps @@ -1,3 +1,3 @@ -pace_SYSINC =-I../../lib/pace/src/ML-PACE -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include/wigner -DEXTRA_C_PROJECTIONS +pace_SYSINC =-I../../lib/pace/src/ML-PACE/ace -I../../lib/pace/src/ML-PACE/ace-evaluator -I../../lib/pace/src/yaml-cpp/include -I../../lib/pace/src/wigner-cpp/include/wigner -DEXTRA_C_PROJECTIONS pace_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp pace_SYSPATH = \ No newline at end of file