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fix(input): broadcast parser errors before MPI exits - #33
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Fork review draft based on upstream
developat89595dd29.When INPUT has a missing header, an unknown parameter or a repeated parameter, the old parser exits on rank zero while other MPI ranks are waiting for a broadcast. File-open and stream failures have the same problem. These errors now return to the shared error broadcast, so every rank receives the reason before exiting. Diagnostics identify the input file; parameter and syntax errors also link to the manual.
This addresses the MPI parser follow-up recorded in upstream #8192, continuing #7719. Accepted parameter values and contextual defaults are unchanged. The change is confined to input parsing, tests and the developer guide; calculation modules are unaffected.
Validation uses the real reader and exit handler. Seven four-process CTest cases cover file/header/name/duplicate errors, malformed values, conflicting parameters and a valid input. A test-only exit hook collectively finalizes MPI and confirms all four processes reached shutdown, preventing the launcher from masking a rank-zero-only exit. Each process group has a 30-second timeout. Rebuilding the test against the original parser reproduced the timeout for an unknown parameter; the fixed parser passes.
Local validation: seven MPI cases, 41 serial reader/item tests, 13 executable input checks, and serial/four-process Si SCF calculations passed. The executables report
v3.11.0-beta11; builds used GCC 13.4, Release mode,BUILD_TESTING=ON,ENABLE_OPENMP=ON,ENABLE_LCAO=OFF,ENABLE_ELPA=OFFandENABLE_FLOAT_FFTW=OFF, withOMP_NUM_THREADS=1at runtime.Build and test commands
SERIAL_BUILDandMPI_BUILDdenote the corresponding build directories (ENABLE_MPI=OFFandON).The existing successful MPI
--check-inputpath exits without MPI finalization and is reported as an improper exit by the local Open MPI launcher. It is outside this parser-error fix: MPI executable checks used normal execution, including a complete Si SCF; the CTest driver supplies collective shutdown explicitly.Staged governance and whitespace checks passed. No governance exceptions are requested.