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update ML-PACE.cmake and lib/pace for v.2022.06.27

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This commit is contained in:
Yury Lysogorskiy
2022-06-27 18:47:09 +02:00
parent 23959d4330
commit 80e1020648
4 changed files with 8 additions and 7 deletions
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4
cmake/Modules/Packages/ML-PACE.cmake
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@ -1,8 +1,8 @@
if(NOT DEFINED LOCAL_ML-PACE) if(NOT DEFINED LOCAL_ML-PACE)
# standard user scenario: get latest ML-PACE from github # 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_URL)
mark_as_advanced(PACELIB_MD5) mark_as_advanced(PACELIB_MD5)

5
lib/pace/Install.py
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@ -18,7 +18,7 @@ from install_helpers import fullpath, geturl, checkmd5sum
# settings # settings
thisdir = fullpath('.') thisdir = fullpath('.')
version = 'v.2021.10.25.fix2' version ='v.2022.06.27'
# known checksums for different PACE versions. used to validate the download. # known checksums for different PACE versions. used to validate the download.
checksums = { \ checksums = { \
@ -27,7 +27,8 @@ checksums = { \
'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.9.28': 'f98363bb98adc7295ea63974738c2a1b',
'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', 'v.2021.10.25': 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', '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', parser = ArgumentParser(prog='Install.py',

4
lib/pace/Makefile
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@ -11,7 +11,7 @@ CNPY_CPP_PATH = src/cnpy
CNPY_CPP_INC = $(CNPY_CPP_PATH) CNPY_CPP_INC = $(CNPY_CPP_PATH)
CNPY_SRC_FILES = $(CNPY_CPP_PATH)/cnpy.cpp 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) SRC = $(filter-out src/ML-PACE/pair_pace.cpp, $(SRC_FILES)) $(CNPY_SRC_FILES)
# ------ DEFINITIONS ------ # ------ DEFINITIONS ------
@ -21,7 +21,7 @@ OBJ = $(SRC:.cpp=.o)
# ------ SETTINGS ------ # ------ SETTINGS ------
CXXFLAGS = -O3 -fPIC -Isrc/ML-PACE -I$(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 ARCHIVE = ar
ARCHFLAG = -rc ARCHFLAG = -rc

2
lib/pace/Makefile.lammps
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@ -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_SYSLIB = -L../../lib/pace/ -lpace -L../../lib/pace/src/yaml-cpp/ -lyaml-cpp
pace_SYSPATH = pace_SYSPATH =