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Adding an option to select the specific Python version. #112

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8d21fde
Adding an option to select the specific Python version.
Oct 29, 2025
af888b1
Merge branch 'main' into python_version_selection
karmachoi Oct 29, 2025
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23 changes: 22 additions & 1 deletion CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -171,7 +171,28 @@ if(USE_LIBINT)
endif()

if(ENABLE_PYTHON)
add_subdirectory(pyoqp)
# --- Python selection (optional but recommended) ---
# Let users request a specific Python version, e.g. -DOQP_PYTHON_VERSION=3.11
set(OQP_PYTHON_VERSION "" CACHE STRING "Request a specific Python version (e.g. 3.11)")

if(OQP_PYTHON_VERSION)
# EXACT locks to the requested minor, e.g. 3.11.x only
find_package(Python ${OQP_PYTHON_VERSION} EXACT
REQUIRED COMPONENTS Interpreter Development)
else()
# Fall back to the default active Python
find_package(Python REQUIRED COMPONENTS Interpreter Development)
endif()

# Expose the resolved interpreter/lib to subdirectories (like pyoqp)
# so that a second find_package(Python ...) in subdirs reuses this one.
set(Python_EXECUTABLE "${Python_EXECUTABLE}" CACHE FILEPATH "Chosen Python interpreter" FORCE)
set(Python_INCLUDE_DIRS "${Python_INCLUDE_DIRS}" CACHE PATH "Chosen Python include dirs" FORCE)
set(Python_LIBRARIES "${Python_LIBRARIES}" CACHE FILEPATH "Chosen Python libraries" FORCE)

# You can also export convenient imported targets in subdirs:
# Python::Interpreter, Python::Python, Python::Module, Python::NumPy (if found)
add_subdirectory(pyoqp)
endif()

install(
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7 changes: 4 additions & 3 deletions README.md
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Expand Up @@ -52,7 +52,7 @@ git clone https://github.com/Open-Quantum-Platform/openqp.git

```bash
cd openqp
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DOQP_PYTHON_VERSION=3.11
ninja -C build install
cd pyoqp
pip install .
Expand All @@ -62,7 +62,7 @@ pip install .

```bash
cd openqp
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DOQP_PYTHON_VERSION=3.11 -DENABLE_MPI=ON
ninja -C build install
cd pyoqp
pip install .
Expand All @@ -72,14 +72,15 @@ pip install .

```bash
cd openqp
cmake -B build -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON
cmake -B build -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DOQP_PYTHON_VERSION=3.11 -DENABLE_MPI=ON
make -C build install
cd pyoqp
pip install .
```

- Use `-DUSE_LIBINT=ON` to replace the default ERI based on Rys Quadrature with `libint`.
- Use `-DLINALG_LIB_INT64=OFF` to ensure compatibility with third-party software like libdlfind compiled with 32-bit BLAS.
- Use `-DOQP_PYTHON_VERSION=3.11` to select the right Python version. Currently, 3.11 is chosen.

#### Environmental Settings

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131 changes: 54 additions & 77 deletions pyoqp/CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,104 +1,81 @@
project(pyoqp)

find_package(Python3
REQUIRED
COMPONENTS
Interpreter Development
)
#find_package(PythonLibs ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR} EXACT REQUIRED)
#find_package(PythonLibs ${PYTHON_VERSION_STRING} EXACT REQUIRED)
# Reuse the parent's Python. Fail early if parent forgot to provide it.
if(NOT TARGET Python::Interpreter OR NOT DEFINED Python_EXECUTABLE)
message(FATAL_ERROR
"pyoqp expects the top-level CMake to call find_package(Python ...).")
endif()

# --- Detect Python’s extension suffix, e.g. ".cpython-311-darwin.so"
execute_process(
COMMAND
${Python3_EXECUTABLE} "-c" "import re, cffi; print(re.compile('/__init__.py.*').sub('',cffi.__file__))"
RESULT_VARIABLE _cffi_status
OUTPUT_VARIABLE _cffi_location
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE
COMMAND "${Python_EXECUTABLE}" "-c"
"import sysconfig; print(sysconfig.get_config_var('EXT_SUFFIX') or '')"
OUTPUT_VARIABLE _cffi_ext_suffix
OUTPUT_STRIP_TRAILING_WHITESPACE
)
if(NOT _cffi_ext_suffix)
set(_cffi_ext_suffix ".so")
endif()

if(NOT _cffi_status)
set(CFFI ${_cffi_location} CACHE STRING "Location of Python CFFI")
# --- Decide abi3 alias suffix by platform (Python modules are .so on macOS)
if(WIN32)
set(OQP_ABI3_SUFFIX ".pyd")
elseif(APPLE)
set(OQP_ABI3_SUFFIX ".so")
else()
set(OQP_ABI3_SUFFIX ".so")
endif()

# --- CFFI discovery using the chosen interpreter
execute_process(
COMMAND
${Python3_EXECUTABLE} "-c" "import cffi; print(cffi.__version__)"
OUTPUT_VARIABLE _cffi_version
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE
COMMAND "${Python_EXECUTABLE}" "-c"
"import re, cffi; print(re.compile('/__init__.py.*').sub('', cffi.__file__))"
RESULT_VARIABLE _cffi_status
OUTPUT_VARIABLE _cffi_location
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE
)
if(NOT _cffi_status)
set(CFFI "${_cffi_location}" CACHE STRING "Location of Python CFFI")
endif()

execute_process(
COMMAND
${Python3_EXECUTABLE} "-c" "from distutils.sysconfig import get_config_var; print(get_config_var('EXT_SUFFIX'))"
OUTPUT_VARIABLE _cffi_ext_suffix
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE
COMMAND "${Python_EXECUTABLE}" "-c" "import cffi; print(cffi.__version__)"
OUTPUT_VARIABLE _cffi_version
ERROR_QUIET
OUTPUT_STRIP_TRAILING_WHITESPACE
)

#include(FindPackageHandleStandardArgs)
#find_package_handle_standard_args(CFFI
# FOUND_VAR CFFI_FOUND
# REQUIRED_VARS CFFI
# VERSION_VAR _cffi_version
# )

# --- Build the CFFI extension (OUTPUT must match the real filename)
add_custom_command(
OUTPUT
${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}
COMMAND
${Python3_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/oqp_cffi_build.py -I ${CMAKE_CURRENT_SOURCE_DIR}/../include
-L ${CMAKE_CURRENT_BINARY_DIR}/../source
-loqp
DEPENDS
${CMAKE_CURRENT_SOURCE_DIR}/oqp_cffi_build.py
${CMAKE_CURRENT_SOURCE_DIR}/../include/oqp.h
OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}"
COMMAND "${Python_EXECUTABLE}" "${CMAKE_CURRENT_SOURCE_DIR}/oqp_cffi_build.py"
-I "${CMAKE_CURRENT_SOURCE_DIR}/../include"
-L "${CMAKE_CURRENT_BINARY_DIR}/../source"
-loqp
DEPENDS
"${CMAKE_CURRENT_SOURCE_DIR}/oqp_cffi_build.py"
"${CMAKE_CURRENT_SOURCE_DIR}/../include/oqp.h"
)

if (WIN32)
set(OQP_ABI3_SUFFIX ".dll")
elseif(UNIX)
set(OQP_ABI3_SUFFIX ".so")
endif()

# --- Copy from the built filename to the abi3 alias once
add_custom_target(liboqp
ALL
COMMAND
${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}
${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${OQP_ABI3_SUFFIX}
#${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${CMAKE_SHARED_LIBRARY_SUFFIX}
DEPENDS
${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}
ALL
COMMAND "${CMAKE_COMMAND}" -E copy_if_different
"${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}"
"${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${OQP_ABI3_SUFFIX}"
DEPENDS "${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}"
)

# Ensure the core library is built before the Python module copy
add_dependencies(liboqp oqp)

get_filename_component(OQP_INSTALL ${CMAKE_INSTALL_PREFIX} ABSOLUTE)
#configure_file(${CMAKE_CURRENT_SOURCE_DIR}/oqp.sh ${CMAKE_CURRENT_BINARY_DIR}/oqp.sh @ONLY)
#configure_file(${CMAKE_CURRENT_SOURCE_DIR}/oqp_dl-find.sh ${CMAKE_CURRENT_BINARY_DIR}/oqp_dl-find.sh @ONLY)

# --- Install the abi3 alias
install(
#FILES ${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${CMAKE_SHARED_LIBRARY_SUFFIX}
FILES ${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${OQP_ABI3_SUFFIX}
#FILES ${CMAKE_CURRENT_BINARY_DIR}/_oqp${_cffi_ext_suffix}
DESTINATION lib
FILES "${CMAKE_CURRENT_BINARY_DIR}/_oqp.abi3${OQP_ABI3_SUFFIX}"
DESTINATION lib
)

#install(
#PROGRAMS ${CMAKE_CURRENT_SOURCE_DIR}/oqp/oqp_runner.py ${CMAKE_CURRENT_SOURCE_DIR}/oqp_nac.py
# DESTINATION bin
#)

#install(
# PROGRAMS ${CMAKE_CURRENT_SOURCE_DIR}/oqp_runner.py ${CMAKE_CURRENT_SOURCE_DIR}/oqp_dl-find.py ${CMAKE_CURRENT_BINARY_DIR}/oqp.sh ${CMAKE_CURRENT_BINARY_DIR}/oqp_dl-find.sh
# DESTINATION bin
#)

#install(
# DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/
# DESTINATION lib/oqp
#)

INSTALL(
DIRECTORY ${CMAKE_SOURCE_DIR}/basis_sets/
DESTINATION share/basis_sets
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2 changes: 1 addition & 1 deletion pyoqp/setup.py
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Expand Up @@ -17,7 +17,7 @@
'numpy>=1.20.0',
'scipy>=1.10.0',
'libdlfind>=0.0.3',
# 'dftd4>=3.5.0',
'dftd4>=3.5.0',
'cffi>=1.16.0',
'mpi4py>=4.0.0',
'basis_set_exchange'
Expand Down
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