update ENABLE_MLALGO

Author: haozhihan

.github/workflows/build_test_cmake.yml

@@ -17,10 +17,10 @@ jobs:
             name: "Build with Intel toolchain"
 
           - tag: gnu
-            build_args: "-DENABLE_LIBXC=1 -DDENABLE_ML4DFT=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_ML4DFT=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_ML4DFT=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_ML4DFT=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_ML4DFT=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

@@ -25,7 +25,7 @@ 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_ML4DFT "Enable the Machine-Learning for OFDFT" OFF)
+option(ENABLE_MLALGO "Enable the Machine-Learning for OFDFT" OFF)
 
 option(ENABLE_LCAO "Enable LCAO algorithm" ON)
 option(USE_ELPA "Enable ELPA for LCAO" ON)
@@ -118,7 +118,7 @@ endif()
 # Serial version of ABACUS will not use ELPA
 if(NOT ENABLE_MPI)
   set(USE_ELPA OFF)
-  set(ENABLE_ML4DFT OFF)
+  set(ENABLE_MLALGO OFF)
 endif()
 
 # Different exe files of ABACUS
@@ -256,7 +256,7 @@ if(ENABLE_LCAO)
     add_compile_definitions(__NEW_GINT)
   endif()
 else()
-  set(ENABLE_ML4DFT OFF)
+  set(ENABLE_MLALGO OFF)
   set(ENABLE_LIBRI OFF)
 endif()
 
@@ -483,7 +483,7 @@ if(ENABLE_FLOAT_FFTW)
   add_definitions(-D__ENABLE_FLOAT_FFTW)
 endif()
 
-if(ENABLE_ML4DFT)
+if(ENABLE_MLALGO)
   target_link_libraries(${ABACUS_BIN_NAME} deepks)
 
   find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
@@ -502,7 +502,7 @@ if(ENABLE_ML4DFT)
   add_compile_definitions(__DEEPKS)
 endif()
 
-if(ENABLE_ML4DFT)
+if(ENABLE_MLALGO)
   target_link_libraries(${ABACUS_BIN_NAME} hamilt_mlkedf)
 
   find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
@@ -524,7 +524,7 @@ 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_ML4DFT 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_ML4DFT=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_ML4DFT=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_ML4DFT=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

@@ -26,7 +26,7 @@ If machine learning algorithms is required for DFT calculation, the following pr
 - [Libnpy](https://github.com/llohse/libnpy/)
 
 ```bash
-cmake -B build -DENABLE_ML4DFT=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.
@@ -191,7 +191,7 @@ CEREAL_DIR    = /usr/local/include/cereal
 
 
 ##-------------------  OPTIONAL LIBS  ---------------------------------
-## To use ML4DFT: set ENABLE_ML4DFT = ON, and set LIBTORCH_DIR and LIBNPY_DIR
+## To use ML4DFT: 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
@@ -201,7 +201,7 @@ CEREAL_DIR    = /usr/local/include/cereal
 
 # LIBTORCH_DIR  = /usr/local
 # LIBNPY_DIR    = /usr/local
-ENABLE_ML4DFT   = OFF
+ENABLE_MLALGO   = OFF
 
 # LIBXC_DIR    		= /public/soft/libxc
 
@@ -278,10 +278,10 @@ directly.
 
 ### Add ML-ALGO Support
 
-To compile ABACUS with machine learning algorithms, you need to set `ENABLE_ML4DFT = 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_ML4DFT=ON LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
+make ENABLE_MLALGO=ON LIBTORCH_DIR=/opt/libtorch/ LIBNPY_DIR=/opt/libnpy/
 ```
 
 directly.

python/pyabacus/CMakeLists.txt

@@ -44,7 +44,7 @@ if(MKLROOT)
 
 # Since libtorch will find its own MKL, the fftw part conflicts with the original one.
 # When enable deepks, mkl will be linked within ${TORCH_LIBRARIES}.
-  if(NOT ENABLE_ML4DFT)
+  if(NOT ENABLE_MLALGO)
     list(APPEND math_libs IntelMKL::MKL)
   endif()