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Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density) #6194

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Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density) #6194

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86efe31
Fix: if restart but can't find Hexx files, warning and restart from t…
xuan112358 May 5, 2025
e218fe2
Merge branch 'develop' into restart_exx
xuan112358 May 8, 2025
2136cdf
Fix : InputParaTest was aborted due to EXPECT_EXIT being incompatible…
xuan112358 May 8, 2025
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32 changes: 25 additions & 7 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -207,13 +207,18 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
else if (this->add_hexx_type == Add_Hexx_Type::R)
{
// read in Hexx(R)
const std::string restart_HR_path = PARAM.globalv.global_readin_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
bool all_exist = true;
const std::string restart_HR_path = GlobalC::restart.folder + "HexxR" + std::to_string(GlobalV::MY_RANK);
int all_exist = 1;
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
std::ifstream ifs(restart_HR_path + "_" + std::to_string(is) + ".csr");
if (!ifs) { all_exist = false; break; }
if (!ifs) { all_exist = 0; break; }
}
// Add MPI communication to synchronize all_exist across processes
#ifdef __MPI
// don't read in any files if one of the processes doesn't have it
MPI_Allreduce(MPI_IN_PLACE, &all_exist, 1, MPI_INT, MPI_MIN, MPI_COMM_WORLD);
#endif
if (all_exist)
{
// Read HexxR in CSR format
Expand All @@ -228,11 +233,24 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
{
// Read HexxR in binary format (old version)
const std::string restart_HR_path_cereal = GlobalC::restart.folder + "HexxR_" + std::to_string(GlobalV::MY_RANK);
if (GlobalC::exx_info.info_ri.real_number) {
ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxd);
std::ifstream ifs(restart_HR_path_cereal, std::ios::binary);
int all_exist_cereal = ifs ? 1 : 0;
#ifdef __MPI
MPI_Allreduce(MPI_IN_PLACE, &all_exist_cereal, 1, MPI_INT, MPI_MIN, MPI_COMM_WORLD);
#endif
if (!all_exist_cereal)
{
//no HexxR file in CSR or binary format
this->restart = false;
}
else {
ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxc);
else
{
if (GlobalC::exx_info.info_ri.real_number) {
ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxd);
}
else {
ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxc);
}
}
}
}
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21 changes: 18 additions & 3 deletions source/module_io/test/read_input_ptest.cpp
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Expand Up @@ -460,9 +460,24 @@ TEST_F(InputParaTest, Check)
ModuleIO::ReadInput readinput(GlobalV::MY_RANK);
Parameter param;
testing::internal::CaptureStdout();
EXPECT_EXIT(readinput.read_parameters(param, "./empty_INPUT"), ::testing::ExitedWithCode(0), "");
std::string output = testing::internal::GetCapturedStdout();
EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));
try {
readinput.read_parameters(param, "./empty_INPUT");

// if exit normally with exit(0)
std::string output = testing::internal::GetCapturedStdout();
EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));

} catch (const std::exception& e) {
// if exit with error, then the test is failed
FAIL() << "read_parameters threw an exception: " << e.what();
} catch (...) {
// if exit with unknown error, then the test is failed
FAIL() << "read_parameters threw an unknown exception.";
}
// Note : the EXPECT_EXIT is not working with MPI, so we use try-catch to test the exit
// EXPECT_EXIT(readinput.read_parameters(param, "./empty_INPUT"), ::testing::ExitedWithCode(0), "");
// std::string output = testing::internal::GetCapturedStdout();
// EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));
if (GlobalV::MY_RANK == 0)
{
EXPECT_TRUE(std::remove("./empty_INPUT") == 0);
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