scimate-ai/hpc-skills/hpc-toolchains

HPC Toolchains

Treat the toolchain as a coherent stack. Pick the compiler family, MPI family, math libraries, and build system together before tuning application-specific flags.

Start

1. Read references/compiler-family-selection.md before choosing GCC, Clang, or vendor compilers.
2. Read references/configure-and-build-matrix.md when deciding between CMake, Make, Ninja, or wrapper-driven builds.
3. Read references/cmake-and-find-package-playbook.md when writing or repairing CMakeLists.txt, find_package, imported targets, or cache variables.
4. Read references/toolchain-files-and-presets.md when the build depends on reusable compiler, MPI, or site configuration.
5. Read references/build-type-and-abi-hygiene.md when debugging release versus debug mismatches, C++ standard mismatches, symbol issues, or ABI drift.
6. Read references/blas-lapack-mpi-consistency.md when linking against BLAS, LAPACK, ScaLAPACK, MPI, or vendor math stacks.
7. Read references/modules-and-spack-playbook.md when using environment modules, compiler wrappers, external packages, or Spack environments.
8. Read references/error-recovery.md when configure, compile, link, or runtime-loader failures occur.

Work sequence

1. Decide the stack boundary first:

• site-provided modules
• Spack environment
• container image
• user-local source build

1. Pick one compiler family and keep the full dependency graph aligned to it.
2. Decide how dependencies are discovered:

• wrapper compilers
• find_package
• pkg-config
• explicit include and library paths only as a last resort

1. Keep build directories, cache state, and install prefixes separated by toolchain.
2. Record the exact configure command before tuning warning or optimization flags.

Guardrails

• Do not mix compiler and MPI families casually across one build tree.
• Do not patch over a bad discovery path with many ad hoc include and library flags.
• Do not treat ABI, C++ standard, and release or debug mode as cosmetic metadata.
• Do not let one dependency come from a different module stack unless the site explicitly supports that mix.

Additional References

Load these on demand:

• references/cmake-and-find-package-playbook.md for imported-target and cache-variable discipline
• references/toolchain-files-and-presets.md for reusable site or cluster build configuration
• references/build-type-and-abi-hygiene.md for symbol, ABI, and optimization mismatches
• references/blas-lapack-mpi-consistency.md for math-library and MPI stack alignment
• references/modules-and-spack-playbook.md for module and Spack-based reproducibility
• references/error-pattern-dictionary.md for fast matching of common toolchain failure classes

Reusable Templates

Use assets/templates/ when a concrete starting point is faster than rebuilding the build stack from scratch, especially:

• minimal-cmake-project/CMakeLists.txt
• minimal-cmake-project/main.cpp
• configure-gcc-openmpi.sh
• build-smoke-slurm.sh
• spack-env-minimal.yaml

Outputs

Summarize:

• chosen compiler and MPI family
• dependency-discovery method
• build-system strategy
• math-library and ABI alignment decisions
• the exact failure phase if the workflow is being repaired