Add Python interface (pyquick) via f2py

.github/workflows/build_test_serial.yml

@@ -187,6 +187,8 @@ jobs:
             compiler-install: 'gcc-10 g++-10 gfortran-10'
             hdf5-install: 'libhdf5-dev'
             hdf5-restart-support: TRUE
+            python-version: '3.10'
+            numpy-version: '1.26'
           - os: 'ubuntu-22.04'
             compiler-type: 'GNU'
             compiler-version: '11'
@@ -196,6 +198,8 @@ jobs:
             compiler-install: 'gcc-11 g++-11 gfortran-11'
             hdf5-install: 'libhdf5-dev'
             hdf5-restart-support: TRUE
+            python-version: '3.11'
+            numpy-version: '1.26'
           - os: 'ubuntu-24.04'
             compiler-type: 'GNU'
             compiler-version: '12'
@@ -205,6 +209,8 @@ jobs:
             compiler-install: 'gcc-12 g++-12 gfortran-12'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.12'
+            numpy-version: '2.0'
           - os: 'ubuntu-24.04'
             compiler-type: 'GNU'
             compiler-version: '13'
@@ -214,6 +220,8 @@ jobs:
             compiler-install: 'gcc-13 g++-13 gfortran-13'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.12'
+            numpy-version: '2.1'
           - os: 'ubuntu-24.04'
             compiler-type: 'GNU'
             compiler-version: '14'
@@ -223,6 +231,8 @@ jobs:
             compiler-install: 'gcc-14 g++-14 gfortran-14'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.13'
+            numpy-version: '2.2'
           - os: 'ubuntu-24.04'
             compiler-type: 'CLANG'
             compiler-version: '17'
@@ -232,6 +242,8 @@ jobs:
             compiler-install: 'clang-17 gfortran'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.11'
+            numpy-version: '1.26'
           - os: 'ubuntu-24.04'
             compiler-type: 'CLANG'
             compiler-version: '18'
@@ -241,6 +253,8 @@ jobs:
             compiler-install: 'clang-18 gfortran'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.12'
+            numpy-version: '2.0'
           - os: 'ubuntu-24.04'
             compiler-type: 'LLVM'
             compiler-version: '20'
@@ -286,6 +300,8 @@ jobs:
             compiler-install: 'gcc-14 g++-14 gfortran-14'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.13'
+            numpy-version: '2.2'
           - os: 'ubuntu-24.04-arm'
             compiler-type: 'CLANG'
             compiler-version: '18'
@@ -295,6 +311,8 @@ jobs:
             compiler-install: 'clang-18 gfortran'
             hdf5-install: ''
             hdf5-restart-support: FALSE
+            python-version: '3.12'
+            numpy-version: '2.0'
           - os: 'macos-14'
             compiler-type: 'GNU'
             compiler-version: '15'
@@ -304,6 +322,8 @@ jobs:
             compiler-install: 'gcc@15'
             hdf5-install: 'hdf5'
             hdf5-restart-support: TRUE
+            python-version: '3.12'
+            numpy-version: '2.0'
           - os: 'macos-14'
             compiler-type: 'CLANG'
             compiler-version: '20'
@@ -314,6 +334,8 @@ jobs:
             compiler-install: 'llvm@20 gcc@15'
             hdf5-install: 'hdf5'
             hdf5-restart-support: TRUE
+            python-version: '3.12'
+            numpy-version: '2.1'
           - os: 'macos-15'
             compiler-type: 'GNU'
             compiler-version: '15'
@@ -323,6 +345,8 @@ jobs:
             compiler-install: 'gcc@15'
             hdf5-install: 'hdf5'
             hdf5-restart-support: TRUE
+            python-version: '3.13'
+            numpy-version: '2.2'
           - os: 'macos-15'
             compiler-type: 'CLANG'
             compiler-version: '20'
@@ -333,6 +357,8 @@ jobs:
             compiler-install: 'llvm@20 gcc@15'
             hdf5-install: 'hdf5'
             hdf5-restart-support: TRUE
+            python-version: '3.13'
+            numpy-version: '2.2'
     runs-on: ${{ matrix.os }}
     name: ${{ matrix.os }} - Serial - CMake - ${{ matrix.compiler-type }} - ${{ matrix.compiler-version }}
     steps:
@@ -495,6 +521,33 @@ jobs:
           cd build
           cmake --build . --parallel 2 --verbose
           cmake --install .
+      - name: 'Set up Python for pyquick'
+        if: matrix.python-version
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: 'Install numpy for pyquick build'
+        if: matrix.python-version
+        run: |
+          python3 -m pip install "numpy==${{ matrix.numpy-version }}.*" meson ninja
+      - name: 'Build and install pyquick Python extension'
+        if: matrix.python-version
+        run: |
+          if [ ${{ matrix.compiler-type }} == 'INTELLLVM' ]; then
+            source /opt/intel/oneapi/setvars.sh
+          fi
+          cd build
+          cmake .. -DPYTHON=TRUE
+          cmake --build . --parallel 2 --target pyquick
+          cmake --install .
+      - name: 'Run pyquick test'
+        if: matrix.python-version
+        run: |
+          export PYTHONPATH=$PWD/install/lib${PYTHONPATH:+:$PYTHONPATH}
+          if [ "$RUNNER_OS" == "macOS" ]; then
+            export DYLD_LIBRARY_PATH=$PWD/install/lib${DYLD_LIBRARY_PATH:+:$DYLD_LIBRARY_PATH}
+          fi
+          python3 test/pyquick_ene_H2O_rhf_sto3g.py
       - name: 'Run Tests for Serial Version'
         run: |
           if [ ${{ matrix.compiler-type }} == 'INTELLLVM' ]; then

CMakeLists.txt

@@ -46,6 +46,7 @@ if(HDF5)
 endif()
 
 option(ENABLEF "Enables the support for f functions in the ERI code." FALSE)
+option(PYTHON "Build the pyquick Python extension via f2py (requires numpy)." FALSE)
 
 # Compiler flags
 # These should really go into cmake/CompilerFlags.cmake but with the

quick-cmake/quick.rc

@@ -22,3 +22,5 @@ export QUICK_BASIS="$QUICK_INSTALL/basis"
 export PATH="$QUICK_INSTALL/bin":$PATH
 export LIBRARY_PATH="$QUICK_INSTALL/lib":$LIBRARY_PATH
 export LD_LIBRARY_PATH="$QUICK_INSTALL/lib":$LD_LIBRARY_PATH
+export DYLD_LIBRARY_PATH="$QUICK_INSTALL/lib":$DYLD_LIBRARY_PATH
+export PYTHONPATH="$QUICK_INSTALL/lib":$PYTHONPATH

src/CMakeLists.txt

@@ -392,3 +392,7 @@ if(CUDA AND MPI)
 	install(TARGETS quick.${QUICK_GPU_TARGET_NAME}.MPI DESTINATION ${BINDIR} EXPORT QUICK)
 	install(TARGETS test-api.${QUICK_GPU_TARGET_NAME}.MPI DESTINATION ${BINDIR} EXPORT QUICK)
 endif()
+
+if(PYTHON)
+	add_subdirectory(pyquick)
+endif()

src/pyquick/CMakeLists.txt

@@ -0,0 +1,105 @@
+# Build the pyquick Python extension via f2py.
+# Enabled with -DPYTHON=TRUE at the cmake configure step.
+
+# ---------------------------------------------------------------------------
+# 1. Locate the Python interpreter.
+#
+#    Honour an explicit -DPython3_EXECUTABLE=... hint if provided.
+#    Otherwise resolve "python3" from PATH so that conda/virtualenv
+#    environments are found before any system Python.
+# ---------------------------------------------------------------------------
+if(NOT Python3_EXECUTABLE)
+    find_program(Python3_EXECUTABLE
+        NAMES python3 python
+        DOC "Python interpreter used to run f2py"
+        NO_CMAKE_SYSTEM_PATH   # skip CMake's built-in system search first
+    )
+    if(NOT Python3_EXECUTABLE)
+        find_program(Python3_EXECUTABLE NAMES python3 python
+            DOC "Python interpreter used to run f2py")
+    endif()
+endif()
+
+if(NOT Python3_EXECUTABLE)
+    message(FATAL_ERROR
+        "Python interpreter not found. Set -DPython3_EXECUTABLE=/path/to/python3 "
+        "or activate the correct conda/virtualenv environment before running cmake.")
+endif()
+
+message(STATUS "pyquick: using Python interpreter: ${Python3_EXECUTABLE}")
+
+# ---------------------------------------------------------------------------
+# 2. Verify numpy and f2py are available via the located interpreter
+# ---------------------------------------------------------------------------
+execute_process(
+    COMMAND ${Python3_EXECUTABLE} -c "import numpy"
+    RESULT_VARIABLE _numpy_result
+    OUTPUT_QUIET ERROR_QUIET)
+if(NOT _numpy_result EQUAL 0)
+    message(FATAL_ERROR
+        "numpy not importable by ${Python3_EXECUTABLE}. "
+        "Install numpy or reconfigure without -DPYTHON=TRUE.")
+endif()
+
+execute_process(
+    COMMAND ${Python3_EXECUTABLE} -m numpy.f2py -h
+    RESULT_VARIABLE _f2py_result
+    OUTPUT_QUIET
+    ERROR_QUIET)
+if(NOT _f2py_result EQUAL 0)
+    message(FATAL_ERROR
+        "f2py not found (numpy.f2py unavailable for ${Python3_EXECUTABLE}). "
+        "Install numpy to build the Python extension, or reconfigure without -DPYTHON=TRUE.")
+endif()
+
+# ---------------------------------------------------------------------------
+# 3. Compute the platform-specific extension suffix
+#    e.g. .cpython-313-x86_64-linux-gnu.so
+# ---------------------------------------------------------------------------
+execute_process(
+    COMMAND ${Python3_EXECUTABLE} -c
+        "import sysconfig; print(sysconfig.get_config_var('EXT_SUFFIX'), end='')"
+    OUTPUT_VARIABLE PYTHON_EXT_SUFFIX)
+
+set(_PYQUICK_SO "${CMAKE_CURRENT_BINARY_DIR}/_pyquick${PYTHON_EXT_SUFFIX}")
+
+# ---------------------------------------------------------------------------
+# 4. Build the .so via f2py as a custom command
+#
+#    Include path: build-tree .mod files for the serial libquick target.
+#    The directory is ${CMAKE_BINARY_DIR}/amber-modules/quick/serial, which
+#    is set by config_module_dirs(libquick quick/serial ...) in src/CMakeLists.txt
+#    and is fully populated after libquick has been compiled (DEPENDS libquick).
+#
+#    Link path: resolved at build time via $<TARGET_FILE_DIR:libquick>, so
+#    -L always points to the actual location of libquick.so regardless of
+#    CMAKE_INSTALL_PREFIX.
+# ---------------------------------------------------------------------------
+add_custom_command(
+    OUTPUT  "${_PYQUICK_SO}"
+    COMMAND ${Python3_EXECUTABLE} -m numpy.f2py
+                -c "${CMAKE_SOURCE_DIR}/src/pyquick/pyquick.f90"
+                "-I${CMAKE_BINARY_DIR}/amber-modules/quick/serial"
+                "-L$<TARGET_FILE_DIR:libquick>"
+                -lquick
+                -m _pyquick
+    DEPENDS libquick "${CMAKE_SOURCE_DIR}/src/pyquick/pyquick.f90"
+    WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"
+    COMMENT "Building _pyquick Python extension via f2py"
+    VERBATIM)
+
+# ---------------------------------------------------------------------------
+# 5. Named target included in the default ALL build
+# ---------------------------------------------------------------------------
+add_custom_target(pyquick ALL DEPENDS "${_PYQUICK_SO}")
+
+# ---------------------------------------------------------------------------
+# 6. Install rules
+#    Both the compiled extension and the Python package glue go into
+#    <prefix>/lib/pyquick/ so that after "source quick.rc" (which prepends
+#    <prefix>/lib to PYTHONPATH) the package is importable as "import pyquick".
+# ---------------------------------------------------------------------------
+install(FILES "${_PYQUICK_SO}"
+        DESTINATION lib/pyquick)
+install(FILES "${CMAKE_SOURCE_DIR}/src/pyquick/__init__.py"
+        DESTINATION lib/pyquick)