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Fix part of 6608: Make IO output self-describing: running-log messages, cube data_desc, and ofs_running parameterization - #8068

Merged

mohanchen merged 51 commits into

deepmodeling:developfrom

mohanchen:2026-10-02-6

Oct 10, 2026

Merged

Fix part of 6608: Make IO output self-describing: running-log messages, cube data_desc, and ofs_running parameterization#8068
mohanchen merged 51 commits into
deepmodeling:developfrom
mohanchen:2026-10-02-6

Commits on Oct 2, 2026
- Fix(TB2J): restore Fermi energy in H(R) CSR header and running log
  abacus_fixer
  committed
  5812b52
- Test: fix Fermi energy assertions in hsr_writer and output_log unittests
  abacus_fixer
  committed
  9ce1e7f
- update
  abacus_fixer
  committed
  f501082
- update two hrs1_nao.csr.ref files
  abacus_fixer
  committed
  8eca5f8
- update output format of Fermi energy
  abacus_fixer
  committed
  58cc73c
- shorten README of scf_deltaspin4
  abacus_fixer
  committed
  6c7eb1a
- Unify running-log messages for sparse matrix output
  abacus_fixer
  committed
  c4458e4
- Add running-log message for out_mat_h_* term H(R) output
  abacus_fixer
  committed
  bc10f66
- Add running-log message for out_mat_dh_* dH(R) output
  abacus_fixer
  committed
  85768bc
- Add running-log messages for remaining out_mat_* matrix outputs
  abacus_fixer
  committed
  8831e92
Commits on Oct 3, 2026
- Label spin channels in charge/potential cube and band running-log messages
  abacus_fixer
  committed
  7adc808
- Bind GlobalV::ofs_running once in ctrl_scf_lcao
  abacus_fixer
  committed
  47ee42e
- Merge branch 'develop' into 2026-10-02-6
  mohanchen
  authored
  1996725
- Merge branch 'develop' into 2026-10-02-6
  mohanchen
  authored
  300dbaa
Commits on Oct 5, 2026
- Merge branch 'develop' into 2026-10-02-6
  mohanchen
  authored
  eec0a86
- Merge remote-tracking branch 'upstream/develop' into 2026-10-02-6
  abacus_fixer
  committed
  cbce4b1
Commits on Oct 6, 2026
- Test: refresh scf_out_hsr_spin2 hrs*.csr.ref with E_Fermi header
  abacus_fixer
  committed
  c073e66
- Refactor: replace label-string check with explicit has_efermi flag in write_hcontainer_csr
  abacus_fixer
  committed
  80f6914
- Refactor: remove default GlobalV::ofs_running from output_efermi
  abacus_fixer
  committed
  82c8536
- Refactor: remove remaining default GlobalV::ofs_running arguments in output_log.h
  abacus_fixer
  committed
  0d10be4
- Doc: correct misleading comment in hterm_writer.cpp gather_and_write
  abacus_fixer
  committed
  e6e96c5
- Perf: replace per-file DM(k) log lines with a single summary line
  abacus_fixer
  committed
  3df36f9
- Revert "Perf: replace per-file DM(k) log lines with a single summary line"
  abacus_fixer
  committed
  a798e67
- Revert: restore detailed scf_deltaspin4 README removed by this PR
  abacus_fixer
  committed
  93f61c6
- Test: add write_hsr text-CSR test covering per-spin Fermi from Efermi
  abacus_fixer
  committed
  f9df559
Commits on Oct 8, 2026
- Test: fix hsr_writer text-CSR test under single-rank __MPI build
  abacus_fixer
  committed
  6a77b40
- Parameterize ofs_running through IO output chains
  abacus_fixer
  committed
  8ba9efc
- add some examples
  abacus_fixer
  committed
  e0952ef
- update
  abacus_fixer
  committed
  660eb52
- Remove default args (Rule 5) and normalize cube filenames
  abacus_fixer
  committed
  1947d8b
- Normalize tau cube read path to lowercase filenames
  abacus_fixer
  committed
  e1cfadc
- update GPU examples
  abacus_fixer
  committed
  b4caf37
- Merge branch 'develop' into 2026-10-02-6
  mohanchen
  authored
  f97b6cd
- Merge remote-tracking branch 'upstream/develop' into 2026-10-02-6
  abacus_fixer
  committed
  981e628
Commits on Oct 9, 2026
- Merge branch 'develop' into 2026-10-02-6
  mohanchen
  authored
  fa75532
- Fix cube spin labels, duplicate logs, docs sync and CSR test tolerance
  abacus_fixer
  committed
  23d0ee4
- Merge remote-tracking branch 'origin/2026-10-02-6' into 2026-10-02-6
  abacus_fixer
  committed
  bc5a18f
- Merge remote-tracking branch 'upstream/develop' into 2026-10-02-6
  abacus_fixer
  committed
  036db40
- Fix CompareFile.py rejecting bash process-substitution pipes
  abacus_fixer
  committed
  2427fe3
Commits on Oct 10, 2026
- Merge remote-tracking branch 'upstream/develop' into 2026-10-02-6
  abacus_fixer
  committed
  7c88730
- fix(test): fail on missing H(R) files and check E_Fermi annotation
  
  Critsium-xy
  and
  claude
  committed
  1287175
- fix(io): keep chg.cube for nspin=1 in dm2rho and read legacy tau cubes
  
  Critsium-xy
  and
  claude
  committed
  4e0123c
- fix(lr): keep exciton state index 0-based in output file names
  
  Critsium-xy
  and
  claude
  committed
  aa26f65
- refactor(io): use the ofs_running parameter instead of GlobalV in ctrl outputs
  
  Critsium-xy
  and
  claude
  committed
  b8aa459
- refactor(io): share one spin-tag helper and log band files from write_bands
  
  Critsium-xy
  and
  claude
  committed
  d115ecc
- fix(io): tag spin channel in PW wfc, dH/dS sparse and dH term log lines
  
  Critsium-xy
  and
  claude
  committed
  163ad28
- refactor(io): drop redundant nspin guards around wavefunction cube labels
  
  Critsium-xy
  and
  claude
  committed
  2355226
- refactor(esolver): build dm2rho cube name with a single global_out_dir read
  
  Critsium-xy
  and
  claude
  committed
  b035055
- Revert "fix(lr): keep exciton state index 0-based in output file names"
  
  Critsium-xy
  and
  claude
  committed
  af5664c
- fix(esolver): write all density channels in dm2rho for nspin=4
  
  Critsium-xy
  and
  claude
  committed
  48a6966
- refactor(estate): pass ofs_running into write_elecstat_pot
  
  Critsium-xy
  and
  claude
  committed
  3f5ac3b

Commits

Commits on Oct 2, 2026

Commits on Oct 3, 2026

Commits on Oct 5, 2026

Commits on Oct 6, 2026

Commits on Oct 8, 2026

Commits on Oct 9, 2026

Commits on Oct 10, 2026