Skip to content

2026PKUCourseHW5：Add file open checks for multiple output files #7134

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
GenZeal-Lin wants to merge 2 commits into
base: develop
Choose a base branch
from
+57 −6
Open

2026PKUCourseHW5：Add file open checks for multiple output files #7134

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
99d7bce
Add file open checks for multiple case4 locations
Mar 25, 2026
5faa595
Use WARNING_QUIT for file open failure
Mar 26, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 9 additions & 0 deletions source/source_io/module_energy/nscf_fermi_surf.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,8 @@
#include "source_io/module_parameter/parameter.h"
#include "source_base/global_variable.h"
#include "source_base/timer.h"
#include <fstream>
#include <string>

#ifdef __MPI
#include <mpi.h>
Expand All @@ -26,6 +28,13 @@ void ModuleIO::nscf_fermi_surface(const std::string &out_band_dir,
if(GlobalV::MY_RANK==0)
{
ofs.open(out_band_dir.c_str());
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"ModuleIO::nscf_fermi_surface",
"Failed to open file for writing: " + out_band_dir
);
}
ofs << std::setprecision(6);
ofs.close();
}
Expand Down
20 changes: 18 additions & 2 deletions source/source_lcao/module_operator_lcao/overlap.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,8 @@
#include "source_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_rt/td_folding.h"
#include "source_lcao/module_rt/td_info.h"
#include <fstream>
#include <string>

#include <functional>
#include <vector>
Expand Down Expand Up @@ -438,11 +440,25 @@ void hamilt::Overlap<hamilt::OperatorLCAO<TK, TR>>::output_SR_async_csr(const in
if (istep <= 0)
{
ofs.open(filename);
}
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"hamilt::Overlap::output_SR_async_csr",
"Failed to open file for writing: " + filename
);
}
}
else
{
ofs.open(filename, std::ios::app);
}
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"hamilt::Overlap::output_SR_async_csr",
"Failed to open file for writing: " + filename
);
}
}

// Write header information
ofs << "IONIC_STEP: " << istep + 1 << std::endl;
Expand Down
13 changes: 11 additions & 2 deletions source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,7 @@
#include "source_lcao/module_ri/module_exx_symmetry/irreducible_sector.h"
#include "source_io/module_parameter/parameter.h"
#include <fstream>
#include <string>
namespace ModuleSymmetry
{
TC Irreducible_Sector::rotate_R(const Symmetry& symm,
Expand Down Expand Up @@ -148,8 +150,15 @@ namespace ModuleSymmetry
if(GlobalV::MY_RANK == 0)
{
std::ofstream ofs;
ofs.open(PARAM.globalv.global_out_dir + "irreducible_sector.txt");
for (auto& irap_irR : this->irreducible_sector_)
ofs.open(PARAM.globalv.global_out_dir + "irreducible_sector.txt");
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"Irreducible_Sector::write_irreducible_sector",
"Failed to open file for writing: " + PARAM.globalv.global_out_dir + "irreducible_sector.txt"
);
}
for (auto& irap_irR : this->irreducible_sector_)
{
for (auto& irR : irap_irR.second){ofs << "atompair (" << irap_irR.first.first << ", " << irap_irR.first.second << "), R = (" << irR[0] << ", " << irR[1] << ", " << irR[2] << ") \n";}
}
Expand Down
21 changes: 19 additions & 2 deletions source/source_lcao/module_rt/td_info.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,8 @@

#include "source_estate/module_pot/H_TDDFT_pw.h"
#include "source_io/module_parameter/parameter.h"
#include <fstream>
#include <string>

bool TD_info::out_mat_R = false;
bool TD_info::out_vecpot = false;
Expand Down Expand Up @@ -72,13 +74,28 @@ void TD_info::output_cart_At(const std::string& out_dir)
if (istep == estep_shift)
{
ofs.open(out_file.c_str(), std::ofstream::out);
ofs << std::left << std::setw(8) << "#istep" << std::setw(15) << "A_x" << std::setw(15) << "A_y"
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"TD_info::output_cart_At",
"Failed to open file for writing: " + out_file
);
}
ofs << std::left << std::setw(8) << "#istep" << std::setw(15) << "A_x" << std::setw(15) << "A_y"
<< std::setw(15) << "A_z" << std::endl;
}
else
{
ofs.open(out_file.c_str(), std::ofstream::app);
}
if (!ofs.is_open())
{
ModuleBase::WARNING_QUIT(
"TD_info::output_cart_At",
"Failed to open file for writing: " + out_file
);
}

}
// output the vector potential
ofs << std::left << std::setw(8) << istep;
// divide by 2.0 to get the atomic unit
Expand Down