deepmodeling
diff --git a/‎.gitattributes‎
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diff --git a/‎CMakeLists.txt‎
Lines changed: 26 additions & 6 deletions b/‎CMakeLists.txt‎
Lines changed: 26 additions & 6 deletions
diff --git a/‎cmake/FindBlas.cmake‎
Lines changed: 9 additions & 0 deletions b/‎cmake/FindBlas.cmake‎
Lines changed: 9 additions & 0 deletions
diff --git a/‎cmake/FindLapack.cmake‎
Lines changed: 10 additions & 0 deletions b/‎cmake/FindLapack.cmake‎
Lines changed: 10 additions & 0 deletions
diff --git a/‎source/source_base/fs_compat.h‎
Lines changed: 48 additions & 0 deletions b/‎source/source_base/fs_compat.h‎
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diff --git a/‎source/source_base/global_file.cpp‎
Lines changed: 7 additions & 9 deletions b/‎source/source_base/global_file.cpp‎
Lines changed: 7 additions & 9 deletions
diff --git a/‎source/source_base/global_function.cpp‎
Lines changed: 2 additions & 4 deletions b/‎source/source_base/global_function.cpp‎
Lines changed: 2 additions & 4 deletions
diff --git a/‎source/source_base/module_container/base/core/cpu_allocator.cpp‎
Lines changed: 20 additions & 0 deletions b/‎source/source_base/module_container/base/core/cpu_allocator.cpp‎
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@@ -1,3 +1,10 @@
+# Shell scripts and the bash-parsed integration-test case lists must keep LF
+# endings so they run under bash, including MSYS2/Git-Bash on Windows where
+# core.autocrlf may rewrite them to CRLF (which breaks `#!/bin/bash` and adds
+# stray \r to parsed lines such as the case names in CASES_*.txt).
+*.sh text eol=lf
+CASES_*.txt text eol=lf
+
 .gitattributes export-ignore
 .gitignore export-ignore
 .gitmodules export-ignore
 
@@ -268,7 +268,7 @@ if(ENABLE_ASAN)
   set(CMAKE_BUILD_TYPE "RelWithDebInfo")
 endif()
 
-if(NOT CMAKE_BUILD_TYPE)
+if(NOT CMAKE_BUILD_TYPE AND NOT MSVC)
   add_compile_options(-O3 -g)
 endif()
 
@@ -289,6 +289,14 @@ if(ENABLE_NATIVE_OPTIMIZATION)
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -march=native -mtune=native")
 endif()
 
+# Windows (native build, e.g. MinGW-w64 or MSVC) portability defines:
+#   _USE_MATH_DEFINES     - expose M_PI and friends from <cmath>
+#   NOMINMAX              - stop <windows.h> defining min()/max() macros
+#   _CRT_SECURE_NO_WARNINGS - silence CRT "use _s function" deprecations
+if(WIN32)
+  add_compile_definitions(_USE_MATH_DEFINES NOMINMAX _CRT_SECURE_NO_WARNINGS)
+endif()
+
 if(ENABLE_LCAO)
   find_package(Cereal REQUIRED)
   include_directories(${CEREAL_INCLUDE_DIR})
@@ -610,8 +618,13 @@ elseif(NOT USE_SW)
   find_package(Lapack REQUIRED)
   include_directories(${FFTW3_INCLUDE_DIRS})
   list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
-  find_package(ScaLAPACK REQUIRED)
-  list(APPEND math_libs ScaLAPACK::ScaLAPACK)
+  # ScaLAPACK is a distributed-memory library and is only needed for the
+  # MPI build. A serial build (e.g. the native Windows serial version)
+  # must not require it.
+  if(ENABLE_MPI)
+    find_package(ScaLAPACK REQUIRED)
+    list(APPEND math_libs ScaLAPACK::ScaLAPACK)
+  endif()
   if(USE_OPENMP)
     list(APPEND math_libs FFTW3::FFTW3_OMP)
   endif()
@@ -869,16 +882,23 @@ if (USE_SW)
   list(APPEND math_libs gfortran)
 endif()
 
-list(APPEND math_libs m)
+# libm exists on Linux and MinGW-w64 but not in the MSVC CRT.
+if(NOT MSVC)
+  list(APPEND math_libs m)
+endif()
 target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})
 
 install(PROGRAMS ${ABACUS_BIN_PATH}
         TYPE BIN
         # DESTINATION ${CMAKE_INSTALL_BINDIR}
 )
 
-# Create a symbolic link 'abacus' pointing to the actual executable
-install(CODE "execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${ABACUS_BIN_NAME} ${CMAKE_INSTALL_PREFIX}/bin/abacus WORKING_DIRECTORY ${CMAKE_INSTALL_PREFIX}/bin)")
+# Create a symbolic link 'abacus' pointing to the actual executable.
+# Skipped on Windows: symlink creation needs elevated/developer-mode
+# privileges there and the executable carries an .exe suffix anyway.
+if(NOT WIN32)
+  install(CODE "execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${ABACUS_BIN_NAME} ${CMAKE_INSTALL_PREFIX}/bin/abacus WORKING_DIRECTORY ${CMAKE_INSTALL_PREFIX}/bin)")
+endif()
 
 if(ENABLE_COVERAGE)
   coverage_evaluate()
 
@@ -5,7 +5,16 @@ if(DEFINED BLAS_LIBRARY)
     set(BLAS_LIBRARIES ${BLAS_LIBRARY})
 endif()
 
+# Delegate to CMake's builtin FindBLAS module. On case-insensitive
+# filesystems (Windows, macOS) this file "FindBlas.cmake" and the builtin
+# "FindBLAS.cmake" resolve to the same name, so a plain find_package(BLAS)
+# recurses into this very file. Temporarily remove our module directory
+# from CMAKE_MODULE_PATH so the builtin module is used instead. Harmless
+# no-op on case-sensitive filesystems.
+set(_abacus_blas_saved_module_path "${CMAKE_MODULE_PATH}")
+list(REMOVE_ITEM CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}")
 find_package(BLAS REQUIRED)
+set(CMAKE_MODULE_PATH "${_abacus_blas_saved_module_path}")
 
 if(NOT TARGET BLAS::BLAS)
     add_library(BLAS::BLAS UNKNOWN IMPORTED)
 
@@ -6,8 +6,18 @@ if(DEFINED LAPACK_LIBRARY)
   set(LAPACK_LIBRARIES ${LAPACK_LIBRARY})
 endif()
 
+# find_package(Blas) must resolve to our cmake/FindBlas.cmake wrapper, so
+# leave CMAKE_MODULE_PATH intact for it.
 find_package(Blas REQUIRED)
+
+# Delegate to CMake's builtin FindLAPACK module. As with FindBlas, the names
+# "FindLapack.cmake" and builtin "FindLAPACK.cmake" collide on
+# case-insensitive filesystems, so drop our module directory from
+# CMAKE_MODULE_PATH around the call to avoid infinite recursion.
+set(_abacus_lapack_saved_module_path "${CMAKE_MODULE_PATH}")
+list(REMOVE_ITEM CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}")
 find_package(LAPACK REQUIRED)
+set(CMAKE_MODULE_PATH "${_abacus_lapack_saved_module_path}")
 
 if(NOT TARGET LAPACK::LAPACK)
     add_library(LAPACK::LAPACK UNKNOWN IMPORTED)
 
@@ -0,0 +1,48 @@
+#ifndef MODULEBASE_FS_COMPAT_H
+#define MODULEBASE_FS_COMPAT_H
+
+//==========================================================
+// Small filesystem-portability helpers.
+//
+// The POSIX `mkdir(path, mode)` takes a permission-mode argument that
+// does not exist in the Windows CRT (`_mkdir`/MinGW `mkdir` take only a
+// path). This header provides a single cross-platform directory-creation
+// helper so call sites stay identical on every platform.
+//==========================================================
+
+#include <cerrno>
+#include <string>
+
+#ifdef _WIN32
+#include <direct.h> // _mkdir
+#else
+#include <sys/stat.h>  // mkdir
+#include <sys/types.h>
+#endif
+
+namespace ModuleBase
+{
+
+/**
+ * @brief Create a single directory, portably.
+ *
+ * @param path directory path to create
+ * @return 0 on success; -1 on failure with `errno` set (e.g. EEXIST when
+ *         the directory already exists), matching POSIX `mkdir` semantics.
+ *
+ * On Windows the permission mode is not applicable and is ignored; on
+ * POSIX systems the directory is created with mode 0755 (subject to umask),
+ * preserving the previous behaviour of the call sites.
+ */
+inline int make_directory(const std::string& path)
+{
+#ifdef _WIN32
+    return _mkdir(path.c_str());
+#else
+    return mkdir(path.c_str(), 0755);
+#endif
+}
+
+} // namespace ModuleBase
+
+#endif // MODULEBASE_FS_COMPAT_H
@@ -8,11 +8,9 @@
 #ifdef __MPI
 #include <mpi.h>
 #endif
-#include <unistd.h>
-#include <sys/stat.h>
-#include <sys/types.h>
 #include <cerrno>
 #include <sstream>
+#include "source_base/fs_compat.h"
 #include "global_function.h"
 #include "global_variable.h"
 #include "source_base/parallel_common.h"
@@ -57,7 +55,7 @@ void ModuleBase::Global_File::make_dir_out(
 	{
 		if(rank==times)
 		{
-            int ret = mkdir(global_out_dir.c_str(), 0755);
+            int ret = ModuleBase::make_directory(global_out_dir);
 			if ( ret == 0 || errno == EEXIST )
 			{
 				std::cout << " MAKE THE DIR         : " << global_out_dir << std::endl;
@@ -95,7 +93,7 @@ void ModuleBase::Global_File::make_dir_out(
         {
             if(rank==times)
             {
-                int ret = mkdir(global_stru_dir.c_str(), 0755);
+                int ret = ModuleBase::make_directory(global_stru_dir);
                 if ( ret == 0 || errno == EEXIST )
                 {
                     std::cout << " MAKE THE STRU DIR    : " << global_stru_dir << std::endl;
@@ -135,7 +133,7 @@ void ModuleBase::Global_File::make_dir_out(
         {
             if(rank==times)
             {
-                int ret = mkdir(global_matrix_dir.c_str(), 0755);
+                int ret = ModuleBase::make_directory(global_matrix_dir);
                 if ( ret == 0 || errno == EEXIST )
                 {
                     std::cout << " MAKE THE MATRIX DIR    : " << global_matrix_dir << std::endl;
@@ -174,7 +172,7 @@ void ModuleBase::Global_File::make_dir_out(
         {
             if(rank==times)
             {
-                int ret = mkdir(global_wfc_dir.c_str(), 0755);
+                int ret = ModuleBase::make_directory(global_wfc_dir);
                 if ( ret == 0 || errno == EEXIST )
                 {
                     std::cout << " MAKE THE WFC DIR    : " << global_wfc_dir << std::endl;
@@ -213,7 +211,7 @@ void ModuleBase::Global_File::make_dir_out(
         {
             if(rank==times)
             {
-                int ret = mkdir(global_mlkedf_descriptor_dir.c_str(), 0755);
+                int ret = ModuleBase::make_directory(global_mlkedf_descriptor_dir);
                 if ( ret == 0 || errno == EEXIST )
                 {
                     std::cout << " MAKE THE MLKEDF DESCRIPTOR DIR    : " << global_mlkedf_descriptor_dir << std::endl;
@@ -254,7 +252,7 @@ void ModuleBase::Global_File::make_dir_out(
         {
             if(rank==times)
             {
-                int ret = mkdir(global_deepks_label_elec_dir.c_str(), 0755);
+                int ret = ModuleBase::make_directory(global_deepks_label_elec_dir);
                 if ( ret == 0 || errno == EEXIST )
                 {
                     std::cout << " MAKE THE DEEPKS LABELS (ELEC) DIR    : " << global_deepks_label_elec_dir << std::endl;
 
@@ -16,10 +16,8 @@
 #include <fstream>
 #include <iostream>
 #include <string>
-#include <sys/stat.h>
-#include <sys/types.h>
 #include <cerrno>
-#include <unistd.h>
+#include "source_base/fs_compat.h"
 
 namespace ModuleBase
 {
@@ -68,7 +66,7 @@ void MAKE_DIR(const std::string &fn)
     //	ModuleBase::TITLE("global_function","MAKE_DIR");
     if (GlobalV::MY_RANK == 0)
     {
-        int ret = mkdir(fn.c_str(), 0755);
+        int ret = ModuleBase::make_directory(fn);
         if (ret != 0 && errno != EEXIST)
         {
             ModuleBase::WARNING_QUIT("MAKE_DIR", fn);
 
@@ -1,28 +1,48 @@
 #include <base/core/cpu_allocator.h>
 
+#include <cstddef>
+#ifdef _WIN32
+#include <malloc.h> // _aligned_malloc / _aligned_free
+#endif
+
 namespace base {
 namespace core {
 
 // Allocate a block of CPU memory with the given size and default alignment.
+// On Windows the aligned allocator family is used consistently so that every
+// pointer handed out by this class can be released through free() below
+// (_aligned_malloc memory must not be released with ::operator delete).
 void *CPUAllocator::allocate(size_t size) {
     this->allocated_size_ = size;
+#ifdef _WIN32
+    return _aligned_malloc(size, alignof(std::max_align_t));
+#else
     return ::operator new(size);
+#endif
 }
 
 // Allocate a block of CPU memory with the given size and alignment.
 void *CPUAllocator::allocate(size_t size, size_t alignment) {
     this->allocated_size_ = size;
     void *ptr = nullptr;
+#ifdef _WIN32
+    ptr = _aligned_malloc(size, alignment); // posix_memalign has no Windows CRT equivalent
+#else
     if (posix_memalign(&ptr, alignment, size) != 0) {
         ptr = nullptr;
     }
+#endif
     return ptr;
 }
 
 // Free a block of CPU memory that was previously allocated by this allocator.
 void CPUAllocator::free(void *ptr) {
     this->allocated_size_ = 0;
+#ifdef _WIN32
+    _aligned_free(ptr);
+#else
     ::operator delete(ptr);
+#endif
 }
 
 //  Get the type of device used by the TensorBuffer.
Original file line number	Diff line number	Diff line change
`@@ -8,11 +8,9 @@`
`8`	`8`	`#ifdef __MPI`
`9`	`9`	`#include <mpi.h>`
`10`	`10`	`#endif`
`11`		`-#include <unistd.h>`
`12`		`-#include <sys/stat.h>`
`13`		`-#include <sys/types.h>`
`14`	`11`	`#include <cerrno>`
`15`	`12`	`#include <sstream>`
	`13`	`+#include "source_base/fs_compat.h"`
`16`	`14`	`#include "global_function.h"`
`17`	`15`	`#include "global_variable.h"`
`18`	`16`	`#include "source_base/parallel_common.h"`
`@@ -57,7 +55,7 @@ void ModuleBase::Global_File::make_dir_out(`
`57`	`55`	`{`
`58`	`56`	`if(rank==times)`
`59`	`57`	`{`
`60`		`- int ret = mkdir(global_out_dir.c_str(), 0755);`
	`58`	`+ int ret = ModuleBase::make_directory(global_out_dir);`
`61`	`59`	`if ( ret == 0 \|\| errno == EEXIST )`
`62`	`60`	`{`
`63`	`61`	`std::cout << " MAKE THE DIR : " << global_out_dir << std::endl;`
`@@ -95,7 +93,7 @@ void ModuleBase::Global_File::make_dir_out(`
`95`	`93`	`{`
`96`	`94`	`if(rank==times)`
`97`	`95`	`{`
`98`		`- int ret = mkdir(global_stru_dir.c_str(), 0755);`
	`96`	`+ int ret = ModuleBase::make_directory(global_stru_dir);`
`99`	`97`	`if ( ret == 0 \|\| errno == EEXIST )`
`100`	`98`	`{`
`101`	`99`	`std::cout << " MAKE THE STRU DIR : " << global_stru_dir << std::endl;`
`@@ -135,7 +133,7 @@ void ModuleBase::Global_File::make_dir_out(`
`135`	`133`	`{`
`136`	`134`	`if(rank==times)`
`137`	`135`	`{`
`138`		`- int ret = mkdir(global_matrix_dir.c_str(), 0755);`
	`136`	`+ int ret = ModuleBase::make_directory(global_matrix_dir);`
`139`	`137`	`if ( ret == 0 \|\| errno == EEXIST )`
`140`	`138`	`{`
`141`	`139`	`std::cout << " MAKE THE MATRIX DIR : " << global_matrix_dir << std::endl;`
`@@ -174,7 +172,7 @@ void ModuleBase::Global_File::make_dir_out(`
`174`	`172`	`{`
`175`	`173`	`if(rank==times)`
`176`	`174`	`{`
`177`		`- int ret = mkdir(global_wfc_dir.c_str(), 0755);`
	`175`	`+ int ret = ModuleBase::make_directory(global_wfc_dir);`
`178`	`176`	`if ( ret == 0 \|\| errno == EEXIST )`
`179`	`177`	`{`
`180`	`178`	`std::cout << " MAKE THE WFC DIR : " << global_wfc_dir << std::endl;`
`@@ -213,7 +211,7 @@ void ModuleBase::Global_File::make_dir_out(`
`213`	`211`	`{`
`214`	`212`	`if(rank==times)`
`215`	`213`	`{`
`216`		`- int ret = mkdir(global_mlkedf_descriptor_dir.c_str(), 0755);`
	`214`	`+ int ret = ModuleBase::make_directory(global_mlkedf_descriptor_dir);`
`217`	`215`	`if ( ret == 0 \|\| errno == EEXIST )`
`218`	`216`	`{`
`219`	`217`	`std::cout << " MAKE THE MLKEDF DESCRIPTOR DIR : " << global_mlkedf_descriptor_dir << std::endl;`
`@@ -254,7 +252,7 @@ void ModuleBase::Global_File::make_dir_out(`
`254`	`252`	`{`
`255`	`253`	`if(rank==times)`
`256`	`254`	`{`
`257`		`- int ret = mkdir(global_deepks_label_elec_dir.c_str(), 0755);`
	`255`	`+ int ret = ModuleBase::make_directory(global_deepks_label_elec_dir);`
`258`	`256`	`if ( ret == 0 \|\| errno == EEXIST )`
`259`	`257`	`{`
`260`	`258`	`std::cout << " MAKE THE DEEPKS LABELS (ELEC) DIR : " << global_deepks_label_elec_dir << std::endl;`
Original file line number	Diff line number	Diff line change
`@@ -16,10 +16,8 @@`
`16`	`16`	`#include <fstream>`
`17`	`17`	`#include <iostream>`
`18`	`18`	`#include <string>`
`19`		`-#include <sys/stat.h>`
`20`		`-#include <sys/types.h>`
`21`	`19`	`#include <cerrno>`
`22`		`-#include <unistd.h>`
	`20`	`+#include "source_base/fs_compat.h"`
`23`	`21`
`24`	`22`	`namespace ModuleBase`
`25`	`23`	`{`
`@@ -68,7 +66,7 @@ void MAKE_DIR(const std::string &fn)`
`68`	`66`	`// ModuleBase::TITLE("global_function","MAKE_DIR");`
`69`	`67`	`if (GlobalV::MY_RANK == 0)`
`70`	`68`	`{`
`71`		`- int ret = mkdir(fn.c_str(), 0755);`
	`69`	`+ int ret = ModuleBase::make_directory(fn);`
`72`	`70`	`if (ret != 0 && errno != EEXIST)`
`73`	`71`	`{`
`74`	`72`	`ModuleBase::WARNING_QUIT("MAKE_DIR", fn);`