Update the output of OFDFT, particularly for the ML part#7383
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May 26, 2026 09:41
Summary of changes: 1. Modified ML_Base::set_device() to accept std::ostream& ofs_running parameter instead of using std::cout directly 2. Updated KEDF_ML::set_para() to pass ofs_running through the call chain 3. Modified KEDF_ML::init_data() to accept ofs_running parameter 4. Updated NN_OFImpl constructor to accept ofs_running parameter for logging nnode/nlayer 5. Modified Cal_MLKEDF_Descriptors::set_para() to accept ofs_running parameter for logging nkernel 6. Updated ML_EXX class methods (set_para, init_data, localTest) to use ofs_running 7. Updated all call sites to pass GlobalV::ofs_running 8. Changed 'NN' to 'Neural Network' in device initialization messages 9. Fixed 'WARNING: ML >= TF' message in KEDF_Manager::get_energy() to use ofs_running 10. Reformatted KEDF_ML::set_para() and cal_tool->set_para() calls with one parameter per line All ML KEDF related output messages now write to the running log file instead of stdout.
mohanchen
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Refactor
zzlinpku
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May 27, 2026
zzlinpku
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May 27, 2026
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May 29, 2026 17:28
zzlinpku
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Jun 1, 2026
zzlinpku
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Jun 1, 2026
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Thanks for this PR! The direction of redirecting diagnostic output from std::cout to the log stream (GlobalV::ofs_running) is exactly right — computational libraries should not pollute stdout with debug/info messages. The const std::string& improvement in set_device and the "NN" → "Neural Network" rename are also nice touches.
I left a few inline comments below. The main items to address:
- Unused parameter warning in
pot_ml_exx_label.cpp—ofs_runningis added toinit_data()but not used in the function body. - Inconsistent leading space in two files where
" Default type: "has a leading space that was not in the original message. - Typo — "unaviable" → "unavailable".
Also noted (not in diff, worth checking):
kedf_ml.cpp:140(get_energy) still has a barestd::cout << "energy" << energy << std::endl;that was not converted. If it's in scope for this PR, consider passingofs_runningto that method as well.ml_base.cpp:206,214(dumpTensor,dumpMatrix) still usestd::cout— these may be out of scope, but flagging for awareness.
sunliang98
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Jun 4, 2026
sunliang98
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Jun 4, 2026
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June 4, 2026 15:02
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Update the output of OFDFT, particularly for the ML part