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setup.py: pass Python_EXECUTABLE to CMake from the build interpreter #213

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Merged
MatthewRHermes merged 2 commits into from
Oct 9, 2026
Merged

setup.py: pass Python_EXECUTABLE to CMake from the build interpreter #213

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8509117
CMakeLists.txt: locate pyscf with the build interpreter, from the bui…
thebreadishard Oct 3, 2026
84230da
CMakeLists.txt: cmake_minimum_required 3.15 (CMP0094: FindPython take…
thebreadishard Oct 9, 2026
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19 changes: 15 additions & 4 deletions pyscf/lib/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
cmake_minimum_required (VERSION 3.5)
cmake_minimum_required (VERSION 3.15)
project (pyscf_forge)

# Build only the GAS FCI kernel library. This mode is intended for
Expand Down Expand Up @@ -93,11 +93,22 @@ if(ENABLE_OPENMP)
endif()
endif()

option(PYSCF_SOURCE_DIR "Pyscf source directory e.g. /usr/local/lib/python3.7/site-packages/pyscf")
set(PYSCF_SOURCE_DIR "" CACHE PATH "Pyscf source directory e.g. /usr/local/lib/python3.7/site-packages/pyscf")
if(NOT PYSCF_SOURCE_DIR)
# Locate the installed pyscf with the interpreter the build runs under (setup.py passes -DPython_EXECUTABLE),
# from the build directory: run from the checkout, an interpreter without pyscf would import the checkout's own
# namespace-package portion pyscf/ and answer with the wrong directory, silently.
find_package(Python COMPONENTS Interpreter REQUIRED)
execute_process(
COMMAND python3 -c "import pyscf; print(pyscf.__path__[0], end='')"
OUTPUT_VARIABLE PYSCF_SOURCE_DIR)
COMMAND ${Python_EXECUTABLE} -c "import pyscf; print(pyscf.__path__[0], end='')"
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
OUTPUT_VARIABLE PYSCF_SOURCE_DIR
RESULT_VARIABLE _pyscf_rc)
if(NOT _pyscf_rc EQUAL 0 OR NOT EXISTS "${PYSCF_SOURCE_DIR}/lib/config.h.in")
message(FATAL_ERROR
"Could not locate an installed pyscf using ${Python_EXECUTABLE}. "
"Pass -DPYSCF_SOURCE_DIR=<.../site-packages/pyscf> or -DPython_EXECUTABLE=<interpreter with pyscf>.")
endif()
endif()
message(STATUS "Include pyscf source dir: ${PYSCF_SOURCE_DIR}")
include_directories(${PYSCF_SOURCE_DIR}/lib ${PYSCF_SOURCE_DIR}/lib/deps/include)
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3 changes: 3 additions & 0 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -98,6 +98,9 @@ def run(self):
self.announce('Configuring extensions', level=3)
src_dir = os.path.abspath(os.path.join(__file__, '..', 'pyscf', 'lib'))
cmd = ['cmake', f'-S{src_dir}', f'-B{self.build_temp}']
# The interpreter this build runs under: CMakeLists.txt asks it where pyscf is installed, so that the lookup
# does not depend on which python3 is first on PATH.
cmd.append(f'-DPython_EXECUTABLE={sys.executable}')

# Allow user to disable OCCRI C extension build
build_occri = os.getenv('BUILD_OCCRI', 'ON')
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