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Merged
mohanchen merged 4 commits into from
May 12, 2026
Merged

Remove dependencies in rest files in source_base #7333

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0605f0b
Remove dependencies in global_file.cpp
Critsium-xy May 12, 2026
05a9212
Move welcome banner output to main.cpp
Critsium-xy May 12, 2026
e36cdf0
Remove psi dependencies in math_kernel_op
Critsium-xy May 12, 2026
d9ac91e
Merge branch 'develop' into remove_parameter_h_global_file
Critsium-xy May 12, 2026
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72 changes: 37 additions & 35 deletions source/source_base/global_file.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,6 @@
#include <cerrno>
#include <sstream>
#include "global_function.h"
#include "source_io/module_parameter/parameter.h"
#include "global_variable.h"
#include "source_base/parallel_common.h"
#include "source_base/parallel_reduce.h"
Expand All @@ -31,7 +30,16 @@ void ModuleBase::Global_File::make_dir_out(
const bool &out_wfc_dir,
const int rank,
const bool &restart,
const bool out_alllog)
const bool out_alllog,
const std::string &global_out_dir,
const std::string &global_stru_dir,
const std::string &global_matrix_dir,
const std::string &global_wfc_dir,
const std::string &global_mlkedf_descriptor_dir,
const std::string &global_deepks_label_elec_dir,
const std::string &log_file,
const bool of_ml_gene_data,
const bool deepks_out_freq_elec)
{
//----------------------------------------------------------
// USE STL FUNCTION
Expand All @@ -43,17 +51,16 @@ void ModuleBase::Global_File::make_dir_out(
#endif
int make_dir = 0;
// mohan update 2011-05-03
//std::string command0 = "test -d " + PARAM.globalv.global_out_dir + " || mkdir " + PARAM.globalv.global_out_dir;

int times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_out_dir.c_str(), 0755);
int ret = mkdir(global_out_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE DIR : " << PARAM.globalv.global_out_dir << std::endl;
std::cout << " MAKE THE DIR : " << global_out_dir << std::endl;
make_dir = 1;
}
else
Expand Down Expand Up @@ -82,17 +89,16 @@ void ModuleBase::Global_File::make_dir_out(
if(calculation == "md")
{
int make_dir_stru = 0;
//std::string command1 = "test -d " + PARAM.globalv.global_stru_dir + " || mkdir " + PARAM.globalv.global_stru_dir;

times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_stru_dir.c_str(), 0755);
int ret = mkdir(global_stru_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE STRU DIR : " << PARAM.globalv.global_stru_dir << std::endl;
std::cout << " MAKE THE STRU DIR : " << global_stru_dir << std::endl;
make_dir_stru = 1;
}
else
Expand Down Expand Up @@ -123,17 +129,16 @@ void ModuleBase::Global_File::make_dir_out(
if((out_dir) && calculation == "md")
{
int make_dir_matrix = 0;
//std::string command1 = "test -d " + PARAM.globalv.global_matrix_dir + " || mkdir " + PARAM.globalv.global_matrix_dir;

times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_matrix_dir.c_str(), 0755);
int ret = mkdir(global_matrix_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE MATRIX DIR : " << PARAM.globalv.global_matrix_dir << std::endl;
std::cout << " MAKE THE MATRIX DIR : " << global_matrix_dir << std::endl;
make_dir_matrix = 1;
}
else
Expand Down Expand Up @@ -163,17 +168,16 @@ void ModuleBase::Global_File::make_dir_out(
if(out_wfc_dir)
{
int make_dir_wfc = 0;
//std::string command1 = "test -d " + PARAM.globalv.global_wfc_dir + " || mkdir " + PARAM.globalv.global_wfc_dir;

times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_wfc_dir.c_str(), 0755);
int ret = mkdir(global_wfc_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE WFC DIR : " << PARAM.globalv.global_wfc_dir << std::endl;
std::cout << " MAKE THE WFC DIR : " << global_wfc_dir << std::endl;
make_dir_wfc = 1;
}
else
Expand All @@ -200,20 +204,19 @@ void ModuleBase::Global_File::make_dir_out(
#endif
}

if(PARAM.inp.of_ml_gene_data == 1)
if(of_ml_gene_data)
{
int make_dir_descrip = 0;
//std::string command1 = "test -d " + PARAM.globalv.global_mlkedf_descriptor_dir + " || mkdir " + PARAM.globalv.global_mlkedf_descriptor_dir;

times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_mlkedf_descriptor_dir.c_str(), 0755);
int ret = mkdir(global_mlkedf_descriptor_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE MLKEDF DESCRIPTOR DIR : " << PARAM.globalv.global_mlkedf_descriptor_dir << std::endl;
std::cout << " MAKE THE MLKEDF DESCRIPTOR DIR : " << global_mlkedf_descriptor_dir << std::endl;
make_dir_descrip = 1;
}
else
Expand All @@ -226,7 +229,7 @@ void ModuleBase::Global_File::make_dir_out(
Parallel_Reduce::reduce_all(make_dir_descrip);
#endif
if(make_dir_descrip > 0)
{
{
break;
}
++times;
Expand All @@ -242,20 +245,19 @@ void ModuleBase::Global_File::make_dir_out(
#endif
}

if(PARAM.inp.deepks_out_freq_elec > 0)
if(deepks_out_freq_elec)
{
int make_dir_deepks_elec = 0;
//std::string command1 = "test -d " + PARAM.globalv.global_deepks_label_elec_dir + " || mkdir " + PARAM.globalv.global_deepks_label_elec_dir;

times = 0;
while(times<GlobalV::NPROC)
{
if(rank==times)
{
int ret = mkdir(PARAM.globalv.global_deepks_label_elec_dir.c_str(), 0755);
int ret = mkdir(global_deepks_label_elec_dir.c_str(), 0755);
if ( ret == 0 || errno == EEXIST )
{
std::cout << " MAKE THE DEEPKS LABELS (ELEC) DIR : " << PARAM.globalv.global_deepks_label_elec_dir << std::endl;
std::cout << " MAKE THE DEEPKS LABELS (ELEC) DIR : " << global_deepks_label_elec_dir << std::endl;
make_dir_deepks_elec = 1;
}
else
Expand All @@ -268,7 +270,7 @@ void ModuleBase::Global_File::make_dir_out(
Parallel_Reduce::reduce_all(make_dir_deepks_elec);
#endif
if(make_dir_deepks_elec > 0)
{
{
break;
}
++times;
Expand All @@ -287,53 +289,53 @@ void ModuleBase::Global_File::make_dir_out(
// mohan add 2010-09-12
if(out_alllog)
{
open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
#if defined(__CUDA) || defined(__ROCM)
open_log(GlobalV::ofs_device, "device" + std::to_string(rank) + ".log", calculation, restart);
open_log(GlobalV::ofs_device, "device" + std::to_string(rank) + ".log", calculation, restart, global_out_dir);
#endif
}
else
{
if(rank==0)
{
open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
open_log(GlobalV::ofs_running, log_file, calculation, restart, global_out_dir);
#if defined(__CUDA) || defined(__ROCM)
open_log(GlobalV::ofs_device, "device.log", calculation, restart);
open_log(GlobalV::ofs_device, "device.log", calculation, restart, global_out_dir);
#endif
}
}

if(rank==0)
{
open_log(GlobalV::ofs_warning, "warning.log", calculation, restart);
open_log(GlobalV::ofs_warning, "warning.log", calculation, restart, global_out_dir);
}

#ifdef GATHER_INFO
open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank) + ".log", calculation, restart);
open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank) + ".log", calculation, restart, global_out_dir);
#endif

return;
}

void ModuleBase::Global_File::make_dir_atom(const std::string &label)
void ModuleBase::Global_File::make_dir_atom(const std::string &label, const std::string &global_out_dir)
{
//----------------------------------------------------------
// EXPLAIN : generate atom dir for each type of atom
//----------------------------------------------------------
std::stringstream ss;
ss << PARAM.globalv.global_out_dir << label << "/";
ss << global_out_dir << label << "/";
ModuleBase::GlobalFunc::MAKE_DIR(ss.str());
return;
}

void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart)
void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart, const std::string &global_out_dir)
{
//----------------------------------------------------------
// USE GLOBAL VARIABLE :
// PARAM.globalv.global_out_dir : (default dir to store "*.log" file)
// global_out_dir : (default dir to store "*.log" file)
//----------------------------------------------------------
std::stringstream ss;
ss << PARAM.globalv.global_out_dir << fn;
ss << global_out_dir << fn;

if(calculation == "md" && restart)
{
Expand Down
17 changes: 13 additions & 4 deletions source/source_base/global_file.h
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Original file line number Diff line number Diff line change
Expand Up @@ -26,10 +26,19 @@ namespace Global_File
const bool &out_wfc_dir,
const int rank,
const bool &restart,
const bool out_alllog = false);

void make_dir_atom(const std::string &label);
void open_log ( std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart);
const bool out_alllog,
const std::string &global_out_dir,
const std::string &global_stru_dir,
const std::string &global_matrix_dir,
const std::string &global_wfc_dir,
const std::string &global_mlkedf_descriptor_dir,
const std::string &global_deepks_label_elec_dir,
const std::string &log_file,
const bool of_ml_gene_data,
const bool deepks_out_freq_elec);

void make_dir_atom(const std::string &label, const std::string &global_out_dir);
void open_log ( std::ofstream &ofs, const std::string &fn, const std::string &calculation, const bool &restart, const std::string &global_out_dir);
void close_log( std::ofstream &ofs, const std::string &fn);
void close_all_log(const int rank, const bool out_alllog = false, const std::string& calculation = "md");
}
Expand Down
1 change: 0 additions & 1 deletion source/source_base/kernels/cuda/math_kernel_op.cu
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Original file line number Diff line number Diff line change
@@ -1,6 +1,5 @@
#include "source_base/module_device/memory_op.h"
#include "source_base/kernels/math_kernel_op.h"
#include "source_psi/psi.h"
#include "source_base/tool_quit.h"
#include "source_base/module_container/base/third_party/cublas.h"

Expand Down
1 change: 0 additions & 1 deletion source/source_base/kernels/rocm/math_kernel_op.hip.cu
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Original file line number Diff line number Diff line change
@@ -1,6 +1,5 @@
#include "source_base/module_device/memory_op.h"
#include "source_base/kernels/math_kernel_op.h"
#include "source_psi/psi.h"
#include "source_base/tool_quit.h"

#include <base/macros/macros.h>
Expand Down
35 changes: 0 additions & 35 deletions source/source_base/parallel_global.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,6 @@
#include "source_base/parallel_reduce.h"
#include "source_base/global_variable.h"
#include "source_base/tool_quit.h"
#include "source_main/version.h"

#include <iostream>
#include <thread>
Expand Down Expand Up @@ -175,40 +174,6 @@ void Parallel_Global::read_pal_param(int argc,

NTHREAD_PER_PROC = current_thread_num;

if (MY_RANK == 0)
{
#ifdef VERSION
const char* version = VERSION;
#else
const char* version = "unknown";
#endif
#ifdef COMMIT_INFO
#include "commit.h"
const char* commit = COMMIT;
#else
const char* commit = "unknown";
#endif
std::cout << " "
<< std::endl
<< " ABACUS " << version << std::endl
<< std::endl
<< " Atomic-orbital Based Ab-initio Computation at UStc "
<< std::endl
<< std::endl
<< " Website: http://abacus.ustc.edu.cn/ "
<< std::endl
<< " Documentation: https://abacus.deepmodeling.com/ "
<< std::endl
<< " Repository: https://github.com/abacusmodeling/abacus-develop "
<< std::endl
<< " https://github.com/deepmodeling/abacus-develop "
<< std::endl
<< " Commit: " << commit << std::endl
<< std::endl;
time_t time_now = time(nullptr);
std::cout << " " << ctime(&time_now);
}

// for test
/*
for (int i=0; i<NPROC; i++)
Expand Down
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