chore(bld): fixes and cleanup#334
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HaoZeke merged 6 commits intoTheochemUI:mainfrom Apr 5, 2026
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The conda-forge GCC sysroot defines C math functions as macros in <math.h>, which conflict with C++ <cmath> declarations. Replace <math.h> includes with <cmath> in EMT/Asap and LJCluster sources.
Use add_project_arguments with language: 'cpp' so -Wno-* flags only apply to C++ compilation units. Keeps get_supported_arguments for MSVC compatibility (silently drops unsupported flags). Previously these went into _args which was applied to all targets including Fortran.
The test passed bare 'eonclient' string to the shell script, which failed after cd to the test workdir (relative path broke). Pass the meson executable target instead, and resolve with realpath in the script before cd. Replace fragile sleep(1) with socket file polling (up to 10s) and clean up stale socket files before starting.
Remove sccache from pixi dependencies, CI workflow env vars, Configure sccache steps, and native file wrappers. Direct compilation is simpler and avoids failures when GH Actions cache is unavailable.
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Benchmark ResultsWarning 2 benchmark(s) regressed
Regressions
6 unchanged benchmark(s)
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Raw asv-spyglass output |
NWChem's Fortran i-PI driver truncates UNIX socket names to ~30 characters. Document this in the SocketNWChem potential section so users keep unix_socket_path short (under ~20 chars).
NWChem's Fortran i-PI driver silently truncates UNIX socket paths to ~30 characters, causing a mysterious connection failure. Validate the full path length (/tmp/ipi_<basename>) at initialization and throw a clear error with the max allowed length if it would be truncated.
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Split from #333