Refactor: replace ENABLE_DEEPKS & ENABLE_MLKEDF with ENABLE_MLALGO (#6271)

* replace ENABLE_DEEPKS & ENABLE_MLKEDF with ENABLE_ML4DFT

* update doc

* update doc

* update ENABLE_MLALGO

* solve some comments

* update __DMLALGO

* update __MLALGO

* update cmakelists

* update the meaning of machine learning algorithms

---------

Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Liang Sun <50293369+sunliang98@users.noreply.github.com>

Author: 3 people

.github/workflows/build_test_cmake.yml

@@ -17,10 +17,10 @@ jobs:
             name: "Build with Intel toolchain"
 
           - tag: gnu
-            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"
+            build_args: "-DENABLE_LIBXC=1 -DDENABLE_MLALGO=1 -DENABLE_LIBRI=1"
             name: "Build extra components with GNU toolchain"
           - tag: intel
-            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"
+            build_args: "-DENABLE_LIBXC=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
             name: "Build extra components with Intel toolchain"
 
           - tag: cuda

.github/workflows/coverage.yml

@@ -18,7 +18,7 @@ jobs:
           apt update && apt install -y lcov gpg curl jq ca-certificates
       - name: Building
         run: |
-          cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
+          cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
           cmake --build build -j`nproc`
           cmake --install build
       - name: Testing

.github/workflows/dynamic.yml

@@ -16,7 +16,7 @@ jobs:
         uses: actions/checkout@v4
       - name: Building
         run: |
-          cmake -B build -DENABLE_ASAN=1 -DENABLE_DEEPKS=1 -DENABLE_LIBXC=1
+          cmake -B build -DENABLE_ASAN=1 -DENABLE_MLALGO=1 -DENABLE_LIBXC=1
           cmake --build build -j8
           cmake --install build
       - name: Testing

.github/workflows/test.yml

@@ -31,7 +31,7 @@ jobs:
 
       - name: Configure
         run: |
-          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
+          cmake -B build -DBUILD_TESTING=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
 
 # Temporarily removed because no one maintains this now.
 # And it will break the CI test workflow.

CMakeLists.txt

@@ -21,8 +21,11 @@ option(USE_DSP "Enable DSP" OFF)
 option(USE_ABACUS_LIBM "Build libmath from source to speed up" OFF)
 option(ENABLE_LIBXC "Enable using the LibXC package" OFF)
 option(ENABLE_FLOAT_FFTW "Enable using single-precision FFTW library." OFF)
-option(ENABLE_DEEPKS "Enable the DeePKS algorithm" OFF)
-option(ENABLE_MLKEDF "Enable the Machine-Learning-based KEDF for OFDFT" OFF)
+
+# option(ENABLE_DEEPKS "Enable the DeePKS algorithm" OFF)
+# option(ENABLE_MLKEDF "Enable the Machine-Learning-based KEDF for OFDFT" OFF)
+
+option(ENABLE_MLALGO "Enable the machine learning algorithms" OFF)
 
 option(ENABLE_LCAO "Enable LCAO algorithm" ON)
 option(USE_ELPA "Enable ELPA for LCAO" ON)
@@ -115,7 +118,7 @@ endif()
 # Serial version of ABACUS will not use ELPA
 if(NOT ENABLE_MPI)
   set(USE_ELPA OFF)
-  set(ENABLE_DEEPKS OFF)
+  set(ENABLE_MLALGO OFF)
 endif()
 
 # Different exe files of ABACUS
@@ -253,7 +256,7 @@ if(ENABLE_LCAO)
     add_compile_definitions(__NEW_GINT)
   endif()
 else()
-  set(ENABLE_DEEPKS OFF)
+  set(ENABLE_MLALGO OFF)
   set(ENABLE_LIBRI OFF)
 endif()
 
@@ -480,8 +483,9 @@ if(ENABLE_FLOAT_FFTW)
   add_definitions(-D__ENABLE_FLOAT_FFTW)
 endif()
 
-if(ENABLE_DEEPKS)
-  target_link_libraries(${ABACUS_BIN_NAME} deepks)
+if(ENABLE_MLALGO)
+  target_link_libraries(${ABACUS_BIN_NAME} deepks) # deepks
+  target_link_libraries(${ABACUS_BIN_NAME} hamilt_mlkedf) # mlkedf
 
   find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
   if(NOT libnpy_SOURCE_DIR)
@@ -496,32 +500,14 @@ if(ENABLE_DEEPKS)
     include_directories(${libnpy_INCLUDE_DIR})
   endif()
   include_directories(${libnpy_SOURCE_DIR}/include)
-  add_compile_definitions(__DEEPKS)
-endif()
-
-if(ENABLE_MLKEDF)
-  target_link_libraries(${ABACUS_BIN_NAME} hamilt_mlkedf)
-
-  find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
-  if(NOT libnpy_SOURCE_DIR)
-    include(FetchContent)
-    FetchContent_Declare(
-      libnpy
-      GIT_REPOSITORY https://github.com/llohse/libnpy.git
-      GIT_SHALLOW TRUE
-      GIT_PROGRESS TRUE)
-    FetchContent_MakeAvailable(libnpy)
-  else()
-    include_directories(${libnpy_INCLUDE_DIR})
-  endif()
-  include_directories(${libnpy_SOURCE_DIR}/include)
-  add_compile_definitions(__MLKEDF)
+  
+  add_compile_definitions(__MLALGO)
 endif()
 
 # Torch uses outdated components to detect CUDA arch, causing failure on
 # latest CUDA kits. Set CMake variable TORCH_CUDA_ARCH_LIST in the form of
 # "major.minor" if required.
-if(ENABLE_DEEPKS OR ENABLE_MLKEDF OR DEFINED Torch_DIR)
+if(ENABLE_MLALGO OR DEFINED Torch_DIR)
   find_package(Torch REQUIRED)
   if(NOT Torch_VERSION VERSION_LESS "2.1.0")
     set_if_higher(CMAKE_CXX_STANDARD 17)

Dockerfile.gnu

@@ -34,7 +34,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve
 
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
-    cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
+    cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
     rm -rf build

Dockerfile.intel

@@ -58,7 +58,7 @@ ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/deve
 RUN source /opt/intel/oneapi/setvars.sh && \
     git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
-    cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
+    cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
     rm -rf build && \

conda/meta.yaml

@@ -26,7 +26,7 @@ build:
   skip: true  # [not linux]
   script: |
     export CMAKE_PREFIX_PATH=`python -c "import torch;print(torch.__path__[0])"`/share/cmake:$CMAKE_PREFIX_PATH
-    cmake -B conda_build ${CMAKE_ARGS} -DCMAKE_BUILD_TYPE=Release -DENABLE_DEEPKS=1 -DENABLE_LIBXC=1
+    cmake -B conda_build ${CMAKE_ARGS} -DCMAKE_BUILD_TYPE=Release -DENABLE_MLALGO=1 -DENABLE_LIBXC=1
     cmake --build conda_build -j`nproc`
     cmake --install conda_build
   # ${CMAKE_ARGS} applys restrictions for CMake to search libs under conda building env.

docs/advanced/install.md

@@ -16,32 +16,17 @@ If Libxc is not installed in standard path (i.e. installed with a custom prefix
 cmake -B build -DLibxc_DIR=~/libxc
 ```
 
-## Build with DeePKS
+## Build with ML-ALGO
 
-If DeePKS feature is required for [DeePKS-kit](https://github.com/deepmodeling/deepks-kit), the following prerequisites and steps are needed:
-
-- C++ compiler, supporting **C++14** (GCC >= 5 is sufficient)
-- CMake >= 3.18
-- [LibTorch](https://pytorch.org/) with cxx11 ABI supporting CPU
-- [Libnpy](https://github.com/llohse/libnpy/)
-
-```bash
-cmake -B build -DENABLE_DEEPKS=1 -DTorch_DIR=~/libtorch/share/cmake/Torch/ -Dlibnpy_INCLUDE_DIR=~/libnpy/include
-```
-
-> CMake will try to download Libnpy if it cannot be found locally.
-
-## Build with ML-KEDF
-
-If machine learning based kinetic energy density functional (ML-KEDF) is required for OFDFT calculation, the following prerequisites and steps are needed:
+If machine learning algorithms, including DeePKS and machine learning based kinetic energy density functional (ML-KEDF) for OFDFT, is required for DFT calculation, the following prerequisites and steps are needed:
 
 - C++ compiler, supporting **C++14** (GCC >= 5 is sufficient)
 - CMake >= 3.18
 - [LibTorch](https://pytorch.org/) with cxx11 ABI supporting CPU or GPU
 - [Libnpy](https://github.com/llohse/libnpy/)
 
 ```bash
-cmake -B build -DENABLE_MLKEDF=1 -DTorch_DIR=~/libtorch/share/cmake/Torch/ -Dlibnpy_INCLUDE_DIR=~/libnpy/include
+cmake -B build -DENABLE_MLALGO=1 -DTorch_DIR=~/libtorch/share/cmake/Torch/ -Dlibnpy_INCLUDE_DIR=~/libnpy/include
 ```
 
 > CMake will try to download Libnpy if it cannot be found locally.
@@ -206,8 +191,8 @@ CEREAL_DIR    = /usr/local/include/cereal
 
 
 ##-------------------  OPTIONAL LIBS  ---------------------------------
-## To use DEEPKS: set ENABLE_DEEPKS = ON, and set LIBTORCH_DIR and LIBNPY_DIR
-## To use MLKEDF: set ENABLE_MLKEDF = ON, and set LIBTORCH_DIR and LIBNPY_DIR
+## To use MLALGO: set ENABLE_MLALGO = ON, and set LIBTORCH_DIR and LIBNPY_DIR
+
 ## To use LIBXC:  set LIBXC_DIR which contains include and lib/libxc.a (>5.1.7)
 ## To use DeePMD: set DeePMD_DIR LIBTORCH_DIR and TensorFlow_DIR
 ## To use LibRI:  set LIBRI_DIR and LIBCOMM_DIR
@@ -216,8 +201,7 @@ CEREAL_DIR    = /usr/local/include/cereal
 
 # LIBTORCH_DIR  = /usr/local
 # LIBNPY_DIR    = /usr/local
-ENABLE_DEEPKS   = OFF
-ENABLE_MLKEDF   = OFF
+ENABLE_MLALGO   = OFF
 
 # LIBXC_DIR    		= /public/soft/libxc
 
@@ -292,25 +276,16 @@ make LIBXC_DIR=/pulic/soft/libxc
 
 directly.
 
-### Add DeePKS Support
+### Add ML-ALGO Support
 
-To compile ABACUS with DEEPKS, you need to set `ENABLE_DEEPKS = ON`, and define `LIBTORCH_DIR` and `LIBNPY_DIR` in the file `Makefile.vars` or use
+To compile ABACUS with machine learning algorithms, you need to set `ENABLE_MLALGO = ON`, and define `LIBTORCH_DIR` and `LIBNPY_DIR` in the file `Makefile.vars` or use
 
 ```makefile
-make ENABLE_DEEPKS=ON LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
+make ENABLE_MLALGO=ON LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
 ```
 
 directly.
 
-### Add ML-KEDF Support
-
-To compile ABACUS with ML-KEDF, you need to set `ENABLE_MLKEDF = ON`, and define `LIBTORCH_DIR` and `LIBNPY_DIR` in the file `Makefile.vars` or use
-
-```makefile
-make ENABLE_MLKEDF=ON LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
-```
-
-directly.
 
 ### Add DeePMD-kit Support
 

doxygen/Doxyfile

@@ -2201,7 +2201,7 @@ INCLUDE_FILE_PATTERNS  =
 # recursively expanded use the := operator instead of the = operator.
 # This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
 
-PREDEFINED             = "__DEEPKS:=LCAO_Deepks" \
+PREDEFINED             = "__MLALGO:=LCAO_Deepks" \
                          "__MPI"
 
 # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this