update soc class for non-local pseudopotential initial#3
Merged
Conversation
mohanchen
pushed a commit
that referenced
this pull request
Aug 15, 2024
* Fix C++ compiler warning * Refactor Exx_LRI::cal_exx_stress() to LibRI loop3 * Feature: add input and info CV_grad_R_threshold for exx * Delete exx_lri.set_csm_threshold() * Update LibRI in toolchain to v0.2.0 * Update submodule deps/LibRI to v0.2.0 * fix include * change ref in integrate_test * change ref in integrate_test * change ref results for no cauchy screening (#3) --------- Co-authored-by: LUNASEA <33978601+maki49@users.noreply.github.com>
This was referenced Oct 7, 2024
10 tasks
mohanchen
added a commit
that referenced
this pull request
Jun 17, 2026
* Refactor: Restructure tools/ directory for clarity and fix include analysis script This commit consolidates three previous commits (#1, #2, #3) into a single comprehensive refactor of the tools/ directory, addressing both organizational structure and a path-related bug in the code analysis script. 1. tools/ directory reorganization - Group all numerical atomic orbital (NAO) generation tools under 01_NAO_generation/, including: * SIAB/ (Simulated Annealing method in C++) * pytorch/ and pytorch_dpsi/ (PyTorch gradient methods) * pytorch_gradient_source/ (original PyTorch implementation) * lcao_bash/ and abfs_bash/ (bash-based orbital generators) * qo/ (quasiatomic orbital generation) * Generate_Orbital_AllInOne.sh (main entry script) * examples/ (example input files) - Move all post-processing and visualization tools under 02_postprocessing/: * rt-tddft-tools/, stm/, average_pot/, selective_dynamics/, plot-tools/ - Place source code analysis tools under 03_code_analysis/ - Rename windows/ to 04_windows_installation/ for consistency - Use numerical prefixes (01_, 02_, 03_, 04_) to define a clear order - Use git mv to preserve file history throughout the refactor 2. New tools/README.md - Add a comprehensive README with directory tree, quick start guide and tool descriptions 3. Fix generate_include_analysis.py path bug - The script computed repo_root using os.path.dirname(script_dir), assuming the script lived in tools/. After moving to tools/03_code_analysis/, this resolved to tools/ instead of the repository root, causing os.walk to find no source files. - Update to os.path.dirname(os.path.dirname(script_dir)) to correctly resolve the repository root from the new script location. Combined previous commits: 6e3b7954c add code analysis python file 546d7cd76 update tools 92094b81d update * Fix: Update path references in docs and source code after tools/ directory restructuring After the tools/ directory reorganization, several path references in documentation and source code were still pointing to the old directory structure. This commit updates all hardcoded paths to match the new organization: 1. docs/advanced/windows_installer.md - tools/windows/ → tools/04_windows_installation/ (3 occurrences) 2. docs/advanced/input_files/input-main.md - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 3. docs/parameters.yaml - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py 4. source/source_io/module_qo/to_qo_kernel.cpp - /tools/qo/postprocess.py → /tools/01_NAO_generation/qo/postprocess.py 5. source/source_basis/module_nao/atomic_radials.cpp - Update SIAB/PyTorchGradient paths to 01_NAO_generation/pytorch and 01_NAO_generation/SIAB 6. source/source_io/module_parameter/read_input_item_output.cpp - tools/average_pot/aveElecStatPot.py → tools/02_postprocessing/average_pot/aveElecStatPot.py * add a threshold in 17_DS_DFTU/01_LCAO_SPIN_S2_Z --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn> Co-authored-by: Xiaoyang Zhang <tsfxwbbzxy@163.com>
Sereiner-stu
pushed a commit
to Sereiner-stu/abacus-develop
that referenced
this pull request
Jun 17, 2026
…-optimization Add bpcg kernel op
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Test : pull request to deepmodeling folk