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Don't overwrite the installed pyscf's config.h - #221
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MatthewRHermes wants to merge 1 commit into
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MatthewRHermes wants to merge 1 commit into
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pyscf/lib/CMakeLists.txt ran configure_file on
${PYSCF_SOURCE_DIR}/lib/config.h.in with forge's own CMake variables
and wrote the result to ${PYSCF_SOURCE_DIR}/lib/config.h, i.e. into
the installed pyscf. Forge does not define XCFUN_MAX_ORDER, so every
forge build replaced core's "#define XCFUN_MAX_DERIV_ORDER 3" with an
empty definition, which core's dft/xcfun_itrf.c cannot compile against.
Use pyscf's config.h as installed. It has shipped in wheels since
pyscf 2.2; only older wheels (e.g. 2.1.1, whose config.h.in has no
XCFUN macro) lack it, and in that case generate it in the build
directory instead.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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TL;DR oops I made this package overwrite stuff from another package at configure time 3 years ago, let's fix that
pyscf/lib/CMakeLists.txtrunsconfigure_fileon${PYSCF_SOURCE_DIR}/lib/config.h.inand writes the result to${PYSCF_SOURCE_DIR}/lib/config.h, i.e. into the installed pyscf. Since the template is filled in with forge's CMake variables, and forge does not defineXCFUN_MAX_ORDER, every forge build replaces core'swith
For a pip-installed pyscf this silently edits a file in site-packages. For a source-built pyscf, it leaves core's
dft/xcfun_itrf.c(int XCFUN_max_deriv_order = XCFUN_MAX_DERIV_ORDER;) unable to compile until core is reconfigured. The file is gitignored in pyscf, sogit statusdoesn't show it.This line was added in #8 because the pyscf wheels of the time shipped only
config.h.in. That is no longer the case:config.h.inconfig.hThis PR uses pyscf's
config.has installed, so forge sees the values pyscf was actually built with. Only if it is missing (pyscf < 2.2) is it generated, into the build directory, which goes first on the include path. In that case there is no XCFUN macro to get wrong: 2.1.1'sconfig.h.indoesn't have one. No forge C code currently usesXCFUN_MAX_DERIV_ORDERorHAVE_FFS; the files that includeconfig.h(lno/ccsd_t.c,lno/uccsd_t.c,pwscf/pwscf.c,dsrg/dsrg_helper.c) only need the OpenMP stubs.Tested locally (Linux, CMake 4.3.2, conda env with a source-built pyscf 2.14.0):
config.h: build succeeds and the installedconfig.his unchanged (md5 before/after); master overwrites it in the same setup. All 8 forge.sofiles have disassembly identical to a master build.config.h(-DPYSCF_SOURCE_DIRpointed at a copy of core'slib/minusconfig.h):config.his generated in the build directory, nothing is written to the pyscf copy, build succeeds.(PR composed by Claude Opus 5.5 following a conversation with me locally)
🤖 Generated with Claude Code