Fix: validate cube file parsing before copying charge data (#7563), in addition #6458 is fixed - #8023
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…ing#7563) read_vdata_palgrid() ignored the bool return of read_cube() and used the parsed dimensions and data unconditionally, so a malformed or truncated cube file could lead to out-of-bounds access in memcpy or trilinear_interpolate(). - read_cube() now checks the stream state after each parsing stage, rejects negative natom and non-positive grid dimensions, guards the nx*ny*nz product against int overflow, and returns false if any expected value is missing. - read_vdata_palgrid() checks the return value, logs a warning, and propagates the failure to its caller. - Add test_read_cube.cpp covering valid files, truncated data, invalid dimensions, negative natom, and failure propagation through read_vdata_palgrid(). Verification: cmake --build build --target MODULE_IO_read_cube MODULE_IO_rho_io; OMP_NUM_THREADS=1 ctest -V -R "MODULE_IO_read_cube|MODULE_IO_rho_io" (10/10 passed); agent_governance_check.py --staged (no blocking findings; docs update not required, no INPUT behavior change).
ModuleIO::read_vdata_palgrid previously returned false on the root rank when the cube file was missing or malformed, while the other ranks entered Parallel_Grid::bcast() and blocked in MPI_Recv waiting for data that would never be sent. Replace the early returns with ModuleBase::WARNING_QUIT so the run terminates on every rank. This makes the bool error code meaningless, so remove the now-dead fallback paths that depended on it: the nspin=2/4 "rearrange electron density later" branch, the meta-GGA tau TF fallback, the atomic-rho fallback for failed file reads, and the read_error/read_kin_error plumbing in Charge::init_rho. Update the unit test to expect death on a malformed cube file.
AsTonyshment
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Sep 26, 2026
…x.md The online documentation for hs_matrix.md only described the new (develop) filenames for Hamiltonian/overlap matrix output, which confused LTS users. Add explicit notes mapping out_hsk to the LTS keyword out_mat_hs (files data-0-H, data-0-S) and out_hsr to the LTS keyword out_mat_hs2 (files data-HR-sparse_SPIN0.csr, data-SR-sparse_SPIN0.csr). Fixes deepmodeling#6458
… files Commit 6601fb6 made a failed cube read abort instead of hanging non-root ranks, but in doing so it dropped the init_chg=auto semantics: when no density file exists, auto must silently fall back to the atomic density. This broke ASE/abacuslite MD, whose first ionic step legitimately runs in a fresh directory with no charge file and relies on that fallback. read_rho_file/read_kin_file now probe for the cube file on the parsing rank and broadcast the result with Parallel_Common::bcast_bool, so all ranks agree to skip together (no MPI hang) instead of aborting inside read_vdata_palgrid. init_rho aborts only for init_chg=file; auto falls back to atomic density (and TF tau for meta-GGA). Add regression tests for both paths. Verified: cmake --build build --target elecstate passes; agent_governance_check.py --base HEAD --head HEAD reports no findings.
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Fix #7563 and #6458
read_vdata_palgrid() ignored the bool return of read_cube() and used the parsed dimensions and data unconditionally, so a malformed or truncated cube file could lead to out-of-bounds access in memcpy or trilinear_interpolate().
Verification: cmake --build build --target MODULE_IO_read_cube MODULE_IO_rho_io; OMP_NUM_THREADS=1 ctest -V -R
"MODULE_IO_read_cube|MODULE_IO_rho_io" (10/10 passed); agent_governance_check.py --staged (no blocking findings; docs update not required, no INPUT behavior change).
Reminder
AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
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Unit Tests and/or Case Tests for my changes
What's changed?
Governance Notes