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修改拉曼输出文件布局

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This commit is contained in:
陈浩南
2024-12-22 15:53:11 +08:00
parent d584951fd7
commit f871c28768
31 changed files with 141 additions and 128 deletions
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7
CMakeLists.txt
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@@ -13,6 +13,7 @@ find_package(TBB REQUIRED)
find_package(Matplot++ REQUIRED)
find_package(biu REQUIRED)
find_package(Threads REQUIRED)
message("biu dir: ${biu_DIR}")
add_executable(ufo src/fold.cpp src/unfold.cpp src/project-to-mode.cpp
src/plot.cpp src/raman.cpp src/project-to-atom.cpp src/main.cpp)
@@ -42,11 +43,7 @@ add_test(NAME project-to-mode WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/test/proje
COMMAND ufo project-to-mode config.yaml)
add_test(NAME raman-create-displacement WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/test/raman-create-displacement
COMMAND ufo raman-create-displacement config.yaml)
set(OUTCAR_FILES)
foreach(i RANGE 0 23)
list(APPEND OUTCAR_FILES job/${i}/OUTCAR)
endforeach()
add_test(NAME raman-extract WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/test/raman-extract
COMMAND ufo raman-extract ${OUTCAR_FILES} job/origin/OUTCAR)
COMMAND ufo raman-extract .)
add_test(NAME raman-apply-contribution WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/test/raman-apply-contribution
COMMAND ufo raman-apply-contribution config.yaml)