fhi-aims-build

name	fhi-aims-build
description	Use when the user asks to install, configure, compile, rebuild, or debug a FHI-aims build, especially when CMake reports missing ELSI content, MPI wrapper mismatches, or stale compiler and MKL cache paths.

FHI-aims Build

Use this skill for FHI-aims source-tree setup and compilation, not for QSGW/G0W0 case preparation.

Scope

• installing or rebuilding FHI-aims
• fixing cmake configure failures
• fixing make compile or link failures
• diagnosing vendored or external dependency issues such as ELSI

If the request is about preparing or running an FHI-aims + LibRPA case instead of building the executable itself, hand the task back to skills/oh-my-librpa-fhi-aims-qsgw/.

First classification

1. Identify the source tree, build directory, host, and exact failing command.
2. Classify the failure layer:
   • configure-time
   • compile-time
   • link-time
3. Determine dependency mode:
   • vendored external_libraries/*
   • external packages such as EXTERNAL_ELSI_PATH
4. If the build runs on a remote host from ~/.ssh/config, also use ghj-remote-ssh.
5. If the host is df_iopcas_ghj, read references/df-fhi-aims-build.md.

Required checks before any fix

• Determine whether the source tree is a real git clone:
  • inspect .git
  • inspect .gitmodules
• For vendored ELSI, verify that external_libraries/elsi_interface/CMakeLists.txt exists and the directory is not empty.
• Compare MPI wrappers and cache flags:
  • which mpif90 mpiifort mpiifx ifort ifx icx icpx gcc gfortran
  • mpif90 -show
• Validate the compiler names and library roots stored in:
  • initial_cache*.cmake
  • CMakeCache.txt
• If cmake already ran, capture the first real configure blocker from:
  • CMakeError.log
  • the failing try-compile output

Repair order

1. Fix the missing vendored dependency or switch to a verified external dependency.
2. Align MPI wrappers with the compiler flags in the cache.
3. Replace stale compiler names such as icc and icpc.
4. Replace stale library roots such as old MKL paths.
5. Clean CMakeCache.txt and CMakeFiles/.
6. Re-run cmake.
7. Only after configure passes, re-run make.
8. If a new failure appears, report that first real blocker instead of stacking more speculative edits.

Common patterns

• .gitmodules without .git means GIT_SUBMODULE=ON cannot populate submodules automatically.
• An empty vendored dependency directory counts as missing content.
• mpif90 can resolve to GNU even on oneAPI hosts. Never trust the wrapper name alone.
• Old Intel cache files often hardcode:
  • icc
  • icpc
  • /opt/intel/... paths that no longer exist.
• Before rewriting a large cache file, probe the actual compiler triplet with one-file test compiles.

Verification

• prove cmake passes from a clean build directory
• prove make reaches the expected binary
• record:
  • the host
  • the repair applied
  • the final binary path
• if the fix is host-specific, add or update a reference document instead of bloating this main skill