Update the output of OFDFT, particularly for the ML part#7383
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mohanchen wants to merge 2 commits into
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Update the output of OFDFT, particularly for the ML part#7383mohanchen wants to merge 2 commits into
mohanchen wants to merge 2 commits into
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added 2 commits
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
added
Refactor
zzlinpku
reviewed
May 27, 2026
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| # ABACUS executable path | ||
| abacus=abacus | ||
| abacus=/home/510Group/2_abacus/abacus-mc/build_ml_para/abacus_ml_para |
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Do not use local addresses here.
zzlinpku
reviewed
May 27, 2026
| #include "nn_of.h" | ||
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| NN_OFImpl::NN_OFImpl(int nrxx, int nrxx_vali, int ninpt, int nnode, int nlayer, torch::Device device) | ||
| NN_OFImpl::NN_OFImpl(int nrxx, int nrxx_vali, int ninpt, int nnode, int nlayer, torch::Device device, std::ostream& ofs_running) |
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It's best not to modify the nn_of file, as it is directly linked to the training script — changing it will cause errors.For here, don't change this function's definition.
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Update the output of OFDFT, particularly for the ML part