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Fix eig_occ.txt lifecycle #7771

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Merged
mohanchen merged 3 commits into from
Aug 4, 2026
+17 −8
Merged

Fix eig_occ.txt lifecycle #7771

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07d1d86
fix eig occ txt write mode
MoseyQAQ Aug 4, 2026
175920f
update test
MoseyQAQ Aug 4, 2026
0ecf662
update to make check pass
MoseyQAQ Aug 4, 2026
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5 changes: 1 addition & 4 deletions interfaces/ASE_interface/abacuslite/io/latestio.py
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Original file line number Diff line number Diff line change
Expand Up @@ -443,9 +443,6 @@ def read_abacus_out(fileobj,

# read the eigenvalues (nframe, nk, nbnd)
elecstate = read_band_from_eig_occ(fileobj.parent / 'eig_occ.txt')
# FIXME: remove thw following line till the eig_occ.txt is not written
# in the append mode
(fileobj.parent / 'eig_occ.txt').unlink()

# read the atomic forces (nframe, nat, 3)
forces = read_forces_from_running_log(abacus_lines)
Expand Down Expand Up @@ -701,7 +698,7 @@ def test_read_pw_symm0_nspin4_gamma_md(self):

# remove the files
(self.testfiles / 'running_md.log').unlink()
# (self.testfiles / 'eig_occ.txt').unlink()
(self.testfiles / 'eig_occ.txt').unlink()
(self.testfiles / 'MD_dump').unlink()

def test_read_iter_header_from_running_log(self):
Expand Down
5 changes: 4 additions & 1 deletion source/source_io/module_energy/write_eig_occ.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -212,8 +212,11 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,
if (GlobalV::MY_RANK == 0)
{
std::ofstream ofs_eig0;
const auto& inp = PARAM.inp;
const bool append = istep > 0
|| (inp.calculation == "md" && inp.mdp.md_restart);

if(PARAM.inp.out_app_flag==true)
if (append)
{
ofs_eig0.open(filename.c_str(), std::ios::app);
}
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15 changes: 12 additions & 3 deletions source/source_io/test/write_eig_occ_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -97,9 +97,14 @@ TEST_F(IstateInfoTest, OutIstateInfoS1)
++i;
}

// write eigenvalues and occupations
const int istep_in = -1;
ModuleIO::write_eig_file(ekb, wg, *kv, istep_in);
{
std::ofstream stale_file("eig_occ.txt");
stale_file << "stale calculation" << std::endl;
}

// A new calculation truncates stale output, then later ionic steps append.
ModuleIO::write_eig_file(ekb, wg, *kv, 0);
ModuleIO::write_eig_file(ekb, wg, *kv, 1);

// check the output files
std::ifstream ifs;
Expand All @@ -108,7 +113,11 @@ TEST_F(IstateInfoTest, OutIstateInfoS1)
EXPECT_THAT(str, testing::HasSubstr("Electronic state energy (eV) and occupations"));
EXPECT_THAT(str, testing::HasSubstr("spin=1 k-point=1/10 Cartesian=0.0000000 0.0000000 0.0000000 (299 plane wave)"));
EXPECT_THAT(str, testing::HasSubstr("1 2.040854700000000 0.000000000000000"));
EXPECT_THAT(str, testing::Not(testing::HasSubstr("stale calculation")));
EXPECT_THAT(str, testing::HasSubstr("1 # ionic step"));
EXPECT_THAT(str, testing::HasSubstr("2 # ionic step"));
ifs.close();

remove("eig_occ.txt");
}

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