[Refactor] Move certain files to source_main

.github/workflows/version_check.yml

@@ -25,10 +25,10 @@ jobs:
       # Validate version.h matches the release tag
       - name: Assert version increment
         run: |
-          CODE_VERSION=$(grep -oP '#define\s+VERSION\s+"\K\d+(\.\d+){2,3}' source/version.h)
+          CODE_VERSION=$(grep -oP '#define\s+VERSION\s+"\K\d+(\.\d+){2,3}' source/source_main/version.h)
 
           if [[ -z "$CODE_VERSION" ]]; then
-            echo "::error::Failed to extract version from source/version.h"
+            echo "::error::Failed to extract version from source/source_main/version.h"
             exit 1
           fi
 

CMakeLists.txt

@@ -172,7 +172,7 @@ include_directories(${ABACUS_SOURCE_DIR}/module_base/module_container)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-add_executable(${ABACUS_BIN_NAME} source/main.cpp)
+add_executable(${ABACUS_BIN_NAME} source/source_main/main.cpp)
 if(ENABLE_COVERAGE)
   add_coverage(${ABACUS_BIN_NAME})
 endif()

source/CMakeLists.txt

@@ -24,8 +24,8 @@ add_subdirectory(module_rdmft)
 add_library(
     driver
     OBJECT
-    driver.cpp
-    driver_run.cpp
+    source_main/driver.cpp
+    source_main/driver_run.cpp
 )
 
 list(APPEND device_srcs

source/Makefile

@@ -4,7 +4,7 @@ include Makefile.vars
 # Compiler information 
 #==========================
 
-INCLUDES = -I. -Icommands -I../ -Imodule_base/module_container
+INCLUDES = -I. -Isource_main -Isource_main/commands -Icommands -I../ -Imodule_base/module_container
 
 LIBS = -lm -lpthread
 OPTS = -std=c++14 -pedantic -m64 ${INCLUDES}

source/Makefile.Objects

@@ -9,9 +9,10 @@
 #
 
 VERSION = ABACUS
-HEADERS = *.h
+HEADERS = source_main/*.h
 
 VPATH=./src_global:\
+./source_main:\
 ./module_basis/module_ao:\
 ./module_basis/module_nao:\
 ./module_cell/module_neighbor:\

source/module_base/parallel_global.cpp

@@ -16,7 +16,7 @@
 #include "module_base/parallel_reduce.h"
 #include "module_parameter/parameter.h"
 // #include "module_base/tool_quit.h"
-#include "version.h"
+#include "source_main/version.h"
 
 #include <iostream>
 #include <thread>

source/module_basis/module_pw/test/Makefile

@@ -25,7 +25,7 @@ GTEST_DIR = /home/qianrui/gnucompile/g_gtest
 # Compiler information 
 #==========================
 HONG = -D__NORMAL
-INCLUDES = -I. -I../../../ -I../../../module_base/module_container
+INCLUDES = -I. -I../../../ -I../../../source_main -I../../../module_base/module_container
 LIBS = 
 OPTS = -Ofast -march=native -std=c++11 -m64  ${INCLUDES}
 OBJ_DIR = obj
@@ -101,7 +101,8 @@ GTESTOPTS = -I${GTEST_DIR}/include -L${GTEST_DIR}/lib -lgtest -lpthread -w
 #==========================
 # Objects
 #==========================
-VPATH=../../../module_base\
+VPATH=../../../source_main\
+../../../module_base\
 ../../../module_base/module_device\
 ../../../module_base/module_container/ATen/core\
 ../../../module_base/module_container/ATen\

source/module_esolver/lcao_before_scf.cpp

@@ -269,7 +269,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     // 18) update of RDMFT, added by jghan
     if (PARAM.inp.rdmft == true)
     {
-        // necessary operation of these parameters have be done with p_esolver->Init() in source/driver_run.cpp
+        // necessary operation of these parameters have be done with p_esolver->Init() in source/source_main/driver_run.cpp
         rdmft_solver.update_ion(ucell,
                                 *(this->pw_rho),
                                 this->locpp.vloc,

source/module_hamilt_lcao/module_deepks/test/Makefile

@@ -45,7 +45,8 @@ OPTS = ${INCLUDES} -Ofast -std=c++14 -march=native -xHost -m64 -qopenmp -Werror
 
 include Makefile.Objects
 
-VPATH=../../module_base\
+VPATH=../../../source_main\
+:../../module_base\
 :../../module_io\
 :../../module_hamilt_pw/hamilt_pwdft\
 :../../module_basis/module_ao\

source/module_hamilt_pw/hamilt_pwdft/Makefile

@@ -25,7 +25,7 @@ OPENBLAS_LIB_DIR   = /home/qianrui/gnucompile/openblas/lib
 #==========================
 # Compiler information 
 #==========================
-INCLUDES = -I. -Icommands -I../../
+INCLUDES = -I. -Icommands -I../../ -I../../source_main/
 LIBS = -lm -lpthread
 OPTS = -Ofast -march=native -std=c++11 -m64 ${INCLUDES}
 ifeq ($(findstring mpi, $(CXX)), mpi)
@@ -124,8 +124,8 @@ ${VERSION}-PW.x : ${FP_OBJS}
 #==========================
 # rules
 #==========================
-${OBJ_DIR}/main.o:../main.cpp
-	${CXX} ${OPTS} -c ${HONG} ../main.cpp -o ${OBJ_DIR}/main.o
+${OBJ_DIR}/main.o:../source_main/main.cpp
+	${CXX} ${OPTS} -c ${HONG} ../source_main/main.cpp -o ${OBJ_DIR}/main.o
 
 ${OBJ_DIR}/%.o:%.cpp
 	${CXX} ${OPTS} -c ${HONG} $< -o $@

source/module_io/json_output/general_info.cpp

@@ -3,7 +3,7 @@
 #include "../para_json.h"
 #include "abacusjson.h"
 #include "module_base/parallel_global.h"
-#include "version.h"
+#include "source_main/version.h"
 
 // Add json objects to gener_info
 namespace Json

source/module_io/json_output/test/para_json_test.cpp

@@ -7,7 +7,7 @@
 #include "../readin_info.h"
 #include "module_parameter/parameter.h"
 #include "module_io/para_json.h"
-#include "version.h"
+#include "source_main/version.h"
 #undef private
 /************************************************
  *  unit test of json output module

source/module_io/parse_args.cpp

@@ -4,7 +4,7 @@
 #include <iostream>
 
 #include "module_io/read_input.h"
-#include "version.h"
+#include "source_main/version.h"
 
 namespace ModuleIO
 {

source/module_io/test/parse_args_test.cpp

@@ -2,7 +2,7 @@
 
 #include "gtest/gtest.h"
 #include "module_io/read_input.h"
-#include "version.h"
+#include "source_main/version.h"
 
 bool ModuleIO::ReadInput::check_mode = false;
 

source/driver.cpp → source/source_main/driver.cpp

@@ -1,4 +1,4 @@
-#include "driver.h"
+#include "source_main/driver.h"
 
 #include "module_base/global_file.h"
 #include "module_base/memory.h"
@@ -12,7 +12,7 @@
 #include "module_io/read_input.h"
 #include "module_io/winput.h"
 #include "module_parameter/parameter.h"
-#include "version.h"
+#include "source_main/version.h"
 Driver::Driver()
 {
 }

source/driver_run.cpp → source/source_main/driver_run.cpp

@@ -1,4 +1,4 @@
-#include "driver.h"
+#include "source_main/driver.h"
 #include "module_cell/check_atomic_stru.h"
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"

source/main.cpp → source/source_main/main.cpp

@@ -3,7 +3,7 @@
 // DATE : 2008-11-10
 //==========================================================
 
-#include "driver.h"
+#include "source_main/driver.h"
 #include "fftw3.h"
 #include "module_base/parallel_global.h"
 #include "module_io/parse_args.h"