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CMakeLists.txt
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CMakeLists.txt
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############################# Superbuild Project #############################
cmake_minimum_required(VERSION 3.19 FATAL_ERROR)
cmake_policy(SET CMP0094 NEW)
cmake_policy(SET CMP0075 NEW)
if (POLICY CMP0135)
# Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
cmake_policy(SET CMP0135 NEW)
endif ()
if (POLICY CMP0144)
cmake_policy(SET CMP0144 NEW)
endif()
if (POLICY CMP0167)
# L2 not prepared for BoostConfig instead of FindBoost
cmake_policy(SET CMP0167 OLD)
endif ()
# 3.15: useable FindPython with NumPy component and LOCATION
# 3.8: CXX_STANDARD recognizes C++17
# 3.3: EP_add(DEPENDS interfacelib, CheckFortranCompilerFlag
# 3.2: continue()
# 3.1: CMAKE_CXX_STANDARD, BUILD_ALWAYS
set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build.") # foil Ninja Debug on Windows
project(psi4
LANGUAGES C CXX)
set(psi4_URL "http:https://www.psicode.org/")
set(psi4_EMAIL "[email protected]")
set(psi4_LICENSE "GNU Lesser General Public License, version 3 (LGPL-3.0)")
set(psi4_DESCRIPTION "Open-Source Quantum Chemistry")
list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
message(STATUS "Building using CMake ${CMAKE_VERSION} Generator ${CMAKE_GENERATOR}")
################ Options: Overview and Not Otherwise Mentioned ###############
# <<< CMake build overview >>>
#
# >>> ls
# external/ COPYING psi4/ tests/ ...
# >>> cmake -S. -Bobjdir -DCMAKE_INSTALL_PREFIX=/path/to/install-psi4 ...
# ...
# -- Generating done
# -- Build files have been written to: /current/dir/objdir
# >>> cmake --build objdir --target install -j`getconf _NPROCESSORS_ONLN`
# <<< Required build dependencies that Psi4 can't build itself >>>
#
# - CMake (e.g., `conda install cmake`)
# - C++ and C compilers (C++20 compliant)
# - BLAS/LAPACK (also runtime; e.g., `conda install mkl-devel`)
# - Python (also runtime; interpreter and headers; e.g., `conda install python`)
# - NumPy (also runtime; avoidable at buildtime if gau2grid pre-built; e.g., `conda install numpy`)
# - networkx >=2.4 (runtime only; e.g., `conda install networkx`)
# - pint >=0.10 (runtime only; e.g., `conda install pint -c conda-forge`)
# - pydantic >=1.0 (runtime only; e.g., `conda install pydantic -c conda-forge`)
# - msgpack-python (runtime only; e.g., `conda install msgpack-python`)
# - Eigen (for Libint2; e.g., `conda install eigen`)
# - Boost (header-only libs for Libint2; e.g., `conda install boost-cpp`)
# - SciPy (runtime only; avoidable through keyword setting; e.g., `conda install scipy`)
# - py-cpuinfo (runtime only; e.g., `conda install py-cpuinfo`)
# - psutil (runtime only; e.g., `conda install psutil`)
# These three "### Options ###" sections contain useful CMake variables for build configuration.
# <<< Compilers and flags >>>
#
# - CMAKE_C_COMPILER "C compiler"
# - CMAKE_C_FLAGS "Additional C flags"
# - CMAKE_CXX_COMPILER "C++ compiler"
# - CMAKE_CXX_FLAGS "Additional C++ flags"
# - CMAKE_Fortran_COMPILER "Fortran compiler (required for some add-ons)"
# - CMAKE_Fortran_FLAGS "Additional Fortran flags"
# <<< Detecting dependencies and add-ons >>>
#
# - Python_EXECUTABLE "Python interpreter to use (e.g., /path/to/bin/python3.7)"
# - Python_LIBRARY "Python library that goes with the interpreter (e.g., /path/to/lib/python3.7.so)"
# - Python_INCLUDE_DIR "Path to the python include files (e.g., /path/to/include/python3.7)"
# - SPHINX_ROOT "Root directory for Sphinx: 'bin/sphinx-build' (or similar) should be in this dir."
#
# For any ${AddOn} of: ambit, CheMPS2, dkh, ecpint, libefp, Einsums, gau2grid, gdma, Libint2, PCMSolver, pybind11, pylibefp,
# qcelemental, qcengine, optking, simint, Libxc, IntegratorXX
# - CMAKE_PREFIX_PATH "Set to list of root directories to look for externally built add-ons and dependencies
# (e.g., /path/to/install-libint;/path/to/install-gdma where exists /path/to/install-libint/lib/libderiv.a)"
# - ${AddOn}_DIR "Set to directory containing ${AddOn}Config.cmake file to facilitate detection of external build"
# - CMAKE_DISABLE_FIND_PACKAGE_${AddON} "Set to ON to force internal build"
# - CMAKE_INSIST_FIND_PACKAGE_${AddON} "Set to ON to force external detect"
# <<< Detecting BLAS/LAPACK >>>
#
# - ENV(MATH_ROOT) "Root directory where BLAS/LAPACK libraries should be detected (e.g., ${MATH_ROOT}/lib/libblas.so)"
# - BLAS_TYPE "Target BLAS distribution for math detection
# (default: search order MKL>FLEXIBLAS>OPENBLAS>ESSL>ATLAS>ACML>SYSTEM_NATIVE on Linux; MKL>Accelerate>... on Mac)"
# - LAPACK_TYPE "Target LAPACK distribution for math detection
# (default: search order MKL>FLEXIBLAS>OPENBLAS>ESSL>ATLAS>ACML>SYSTEM_NATIVE on Linux; MKL>Accelerate>... on Mac)"
# - LAPACK_LIBRARIES "Location of BLAS/LAPACK libraries as ";"-separated list of full paths, bypassing math detection"
# - LAPACK_INCLUDE_DIRS "Location of BLAS/LAPACK headers (only needed for MKL), bypassing math detection"
# - OpenMP_LIBRARY_DIRS "Location of OpenMP libraries (iomp5/gomp/omp) as ";"-separated list, hinting OpenMP detection"
# <<< Install >>>
#
# - CMAKE_INSTALL_PREFIX "Location to which Psi4 and internally built add-ons are installed (default: /usr/local/psi4)"
# - CMAKE_INSTALL_BINDIR "Location within CMAKE_INSTALL_PREFIX to which executables are installed (default: bin)"
# - CMAKE_INSTALL_LIBDIR "Location within CMAKE_INSTALL_PREFIX to which libraries are installed (default: lib)"
# - CMAKE_INSTALL_DATADIR "Location within CMAKE_INSTALL_PREFIX to which resources are installed (default: share)"
# - CMAKE_INSTALL_INCLUDEDIR "Location within CMAKE_INSTALL_PREFIX to which headers are installed (default: include)"
# - PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed (default: /)
# Must start with: / . Used to imitate python install: /python3.6/site-packages ."
############################ Options: Build What? ############################
option(ENABLE_ambit "Enables the ambit tensor library" OFF)
option(ENABLE_bse "Enables the basis_set_exchange for requesting basis sets (requires jsonschema, regex; can also be added at runtime)" OFF)
option(ENABLE_CheMPS2 "Enables CheMPS2 for DMRG (requires HDF5)" OFF)
option(ENABLE_cppe "Enables CPPE for Polarizable Embedding" OFF)
option(ENABLE_adcc "Enables adcc for algebraic-diagrammatic construction methods (requires libtensorlight; can also be added at runtime)" OFF)
option(ENABLE_ddx "Enables ddx for domain-decomposition contiuum solvation models (requires Fortran; can also be added at runtime)" OFF)
option(ENABLE_dkh "Enables DKH integrals (requires Fortran)" OFF)
option(ENABLE_ecpint "Enables libecpint for effective core potentials (ECP)" OFF)
option(ENABLE_libefp "Enables LIBEFP and PylibEFP for fragments" OFF)
option(ENABLE_Einsums "Enables the Einsums tensor library" OFF)
option(ENABLE_simint "Enables use of SIMINT two-electron integral library" OFF)
option(ENABLE_gdma "Enables Stone's GDMA multipole code (requires Fortran; can also be added at runtime)" OFF)
option(ENABLE_PCMSolver "Enables PCMSolver library (requires Fortran)" OFF)
option(ENABLE_snsmp2 "Enables SNSMP2 plugin (can also be added at runtime)" OFF)
option(ENABLE_v2rdm_casscf "Enables V2RDM_CASSCF plugin (requires Fortran; can also be added at runtime)" OFF)
option(ENABLE_psi4fockci "Enables Psi4FockCI plugin (can also be added at runtime)" OFF)
option(ENABLE_cct3 "Enables cct3 plugin (requires Fortran; can also be added at runtime)" OFF)
option(ENABLE_gpu_dfcc "Enables GPU_DFCC plugin for gpu-accelerated df-cc (requires CUDA; can also be added at runtime)" OFF)
option(ENABLE_mdi "Enables MolSSI driver interface" OFF)
option(ENABLE_BrianQC "Enables the BrianQC GPU module (requires CUDA; requires separate installation and licensing of the BrianQC module)" OFF)
# These options are relevant to pasture, expert only
option(ENABLE_ccsort "Enables ccsort plugin installed from psi4pasture" OFF)
option(ENABLE_transqt2 "Enables transqt2 plugin installed from psi4pasture" OFF)
option(psi4_SKIP_ENABLE_Fortran "Suppress enabling Fortran language even when Fortran addons enabled. Use when only linking pre-built, not compiling addon code." OFF)
# Append modules added to pasture as needed
if(ENABLE_ccsort OR ENABLE_transqt2)
set(ENABLE_pasture ON)
message(STATUS "Enabling pasture plugins")
endif()
if(ENABLE_gdma OR ENABLE_dkh OR ENABLE_PCMSolver)
if(psi4_SKIP_ENABLE_Fortran)
message(STATUS "NOT Enabling Fortran")
else()
enable_language(Fortran)
set(Fortran_ENABLED ON) # communicate required languages with psi4-core
message(STATUS "Enabling Fortran")
endif()
endif()
############################ Options: Build How? #############################
include(psi4OptionsTools)
option_with_print(BUILD_SHARED_LIBS "Build internally built Psi4 add-on libraries as shared, not static" OFF)
option_with_default(CMAKE_BUILD_TYPE "Build type (Release or Debug)" Release)
include(xhost) # defines: option(ENABLE_XHOST "Enable processor-specific optimization" ON)
# below are uncommon to adjust
option_with_print(ENABLE_OPENMP "Enables OpenMP parallelization" ON)
option_with_print(ENABLE_AUTO_BLAS "Enables CMake to auto-detect BLAS" ON)
option_with_print(ENABLE_AUTO_LAPACK "Enables CMake to auto-detect LAPACK" ON)
option_with_print(ENABLE_PLUGIN_TESTING "Test the plugin templates build and run" OFF)
option_with_print(ENABLE_CYTHONIZE "Compile each python file rather than plaintext (requires cython) !experimental!" OFF)
option_with_flags(ENABLE_CODE_COVERAGE "Enables details on code coverage" OFF
"-ftest-coverage")
option_with_flags(ENABLE_BOUNDS_CHECK "Enables bounds check in Fortran" OFF
"-ftrapuv -check all -fpstkchk" "-fcheck=all" "-fbounds-check -fcheck-array-temporaries")
option_with_flags(ENABLE_ASAN "Enables address sanitizer (requires similarly compiled Python and Numpy)" OFF
"-fsanitize=address -fno-omit-frame-pointer")
option_with_flags(ENABLE_TSAN "Enables thread sanitizer (requires similarly compiled Python and Numpy)" OFF
"-fsanitize=thread -fPIE -pie -fno-omit-frame-pointer")
option_with_flags(ENABLE_UBSAN "Enables undefined behavior sanitizer (requires similarly compiled Python and Numpy)" OFF
"-fsanitize=undefined -fno-omit-frame-pointer")
option_with_flags(ENABLE_MSAN "Enables memory sanitizer (requires similarly compiled Python and Numpy)" OFF
"-fsanitize=memory -fPIE -pie -fno-omit-frame-pointer")
option_with_default(MAX_AM_ERI "Maximum angular momentum for integrals. The definition changed with Libint2 but still single integer. Default fine for production." 5)
option_with_default(FC_SYMBOL "The type of Fortran name mangling" 2)
option_with_default(BUILD_FPIC "Compile static libraries with position independent code" ON)
option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed" lib)
option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed" /)
option_with_default(psi4_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/psi4)
option_with_default(TargetLAPACK_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/TargetLAPACK)
option_with_default(TargetHDF5_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/TargetHDF5)
option_with_default(ENABLE_GENERIC "Enables mostly static linking of language libraries for shared library" OFF)
option_with_default(CMAKE_INSTALL_MESSAGE "Specify verbosity of installation messages" LAZY)
option_with_default(psi4_CXX_STANDARD "Specify C++ standard for core Psi4" 20)
option_with_default(psi4_CXX_STANDARD_Libint2 "Specify C++ standard for Psi4 files including Libint2 headers. Older (e.g., 2021.4) Intel compilers may need 14" 20)
option_with_default(SIMINT_VECTOR "Vectorization type to use for simint (scalar sse avx avxfma micavx512)" avx)
option_with_default(SPHINX_THEME "Theme for Sphinx documentation and extensions" sphinx_psi_theme)
option_with_default(SPHINXMAN_STRICT "Turn warnings into errors for docs target sphinxman" OFF)
option_with_default(BUILD_Libint2_GENERATOR "If prebuilt not found, don't build Libint2 from source tarball but instead build and run generator (several hours for production library). Edit angular momentum and integrals classes directly in `external/upstream/libint2/CMakeLists.txt` (requires Ninja)." OFF)
option_with_default(psi4_SHGAUSS_ORDERING "Ordering for shells of solid harmonic Gaussians: standard -- standard ordering (-l, -l+1 ... l) -or- gaussian -- the Gaussian ordering (0, 1, -1, 2, -2, ... l, -l). Changing this is experimental, expert only, and not a future plan. Internal calculations should be correct and fchk files should be correct, but other exports like Molden and QCSchema.Wavefunction won't be." gaussian)
include(custom_int_orderings)
######################## Process & Validate Options ##########################
include(GNUInstallDirs)
include(autocmake_safeguards)
include(custom_color_messages)
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
set(CMAKE_INSTALL_PREFIX "/usr/local/psi4" CACHE PATH "Install path" FORCE)
endif()
message(STATUS "Psi4 install: ${CMAKE_INSTALL_PREFIX}")
# Python use in psi4 (not incl. external/)
# * interpreter: run the versioner in psi4-core. run tests and build docs in psi4
# * headers: Python.h for pybind11 to build against in psi4-core
# * library: not at all
set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp
find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED)
message(STATUS "${Cyan}Found Python ${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}${ColourReset}: ${Python_EXECUTABLE} (found version ${Python_VERSION}; NumPy version: ${Python_NumPy_VERSION})")
set(STAGED_INSTALL_PREFIX ${CMAKE_BINARY_DIR}/stage)
message(STATUS "Psi4 staging: ${STAGED_INSTALL_PREFIX}")
message(STATUS "CMAKE_CXX_FLAGS: ${CMAKE_CXX_FLAGS}")
add_subdirectory(external/common)
add_subdirectory(external/upstream)
# FORCE_PEDANTIC HAS to go here to avoid being applied to external projects
option_with_flags(FORCE_PEDANTIC "Forces code to comply with the language standard." OFF
"-pedantic-errors")
# external projects manage their own OpenMP and c++YY flags, so only add to CXX_FLAGS for psi4-core
include(custom_cxxstandard)
include(custom_static_library)
################################ Main Project ################################
include(ExternalProject)
ExternalProject_Add(psi4-core
DEPENDS lapack_external
hdf5_external
ambit_external
bse_external
chemps2_external
cppe_external
dkh_external
ecpint_external
libefp_external
einsums_external
gau2grid_external
gdma_external
libint2_external
pcmsolver_external
ddx_external
pybind11_external
pylibefp_external
qcelemental_external
qcengine_external
optking_external
simint_external
libxc_external
mdi_external
brianqc_external
integratorxx_external
SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/psi4
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
-DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
-DCMAKE_CXX_FLAGS=${CMAKE_CXX_FLAGS}
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
-DCMAKE_C_FLAGS=${CMAKE_C_FLAGS}
-DCMAKE_CXX_STANDARD=${psi4_CXX_STANDARD}
-Dpsi4_CXX_STANDARD_Libint2=${psi4_CXX_STANDARD_Libint2}
-DCMAKE_CXX_STANDARD_REQUIRED=ON
-DCMAKE_CXX_EXTENSIONS=OFF
-DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
-DCMAKE_VERBOSE_MAKEFILE=${CMAKE_VERBOSE_MAKEFILE}
-DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER}
-DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
-DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR}
-DCMAKE_INSTALL_BINDIR=${CMAKE_INSTALL_BINDIR}
-DCMAKE_INSTALL_DATADIR=${CMAKE_INSTALL_DATADIR}
-DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR}
-Dpsi4_INSTALL_CMAKEDIR=${psi4_INSTALL_CMAKEDIR}
-DCMAKE_INSTALL_MESSAGE=${CMAKE_INSTALL_MESSAGE}
-DPYMOD_INSTALL_LIBDIR=${PYMOD_INSTALL_LIBDIR}
-DMAX_AM_ERI=${MAX_AM_ERI}
-DPython_EXECUTABLE=${Python_EXECUTABLE}
-DPython_INCLUDE_DIR=${Python_INCLUDE_DIRS}
-DPython_LIBRARY=${Python_LIBRARIES}
-DPython_NumPy_INCLUDE_DIR=${Python_NumPy_INCLUDE_DIR}
-DPSI4_ROOT=${CMAKE_CURRENT_SOURCE_DIR}
-DENABLE_ambit=${ENABLE_ambit}
-DENABLE_CheMPS2=${ENABLE_CheMPS2}
-DENABLE_cppe=${ENABLE_cppe}
-DENABLE_dkh=${ENABLE_dkh}
-DENABLE_IntegratorXX=${ENABLE_IntegratorXX}
-DENABLE_ecpint=${ENABLE_ecpint}
-DENABLE_libefp=${ENABLE_libefp}
-DENABLE_Einsums=${ENABLE_Einsums}
-DENABLE_simint=${ENABLE_simint}
-DENABLE_gdma=${ENABLE_gdma}
-DENABLE_PCMSolver=${ENABLE_PCMSolver}
-DENABLE_ddx=${ENABLE_ddx}
-DENABLE_mdi=${ENABLE_mdi}
-DENABLE_BrianQC=${ENABLE_BrianQC}
-DENABLE_OPENMP=${ENABLE_OPENMP}
-DTargetLAPACK_DIR=${TargetLAPACK_DIR}
-DTargetHDF5_DIR=${TargetHDF5_DIR}
-DEigen3_DIR=${Eigen3_DIR}
-Dambit_DIR=${ambit_DIR}
-DCheMPS2_DIR=${CheMPS2_DIR}
-Ddkh_DIR=${dkh_DIR}
-Decpint_DIR=${ecpint_DIR}
-Dlibefp_DIR=${libefp_DIR}
-DEinsums_DIR=${Einsums_DIR}
-Dgau2grid_DIR=${gau2grid_DIR}
-Dgdma_DIR=${gdma_DIR}
-DLibint2_DIR=${Libint2_DIR}
-DPCMSolver_DIR=${PCMSolver_DIR}
-Dmdi_DIR=${mdi_DIR}
-Dpybind11_DIR=${pybind11_DIR}
-DIntegratorXX_DIR=${IntegratorXX_DIR}
-Dpylibefp_DIR=${pylibefp_DIR}
-Dsimint_DIR=${simint_DIR}
-DLibxc_DIR=${Libxc_DIR}
-DBrianQC_DIR=${BrianQC_DIR}
-DFortran_ENABLED=${Fortran_ENABLED}
-DLIBC_INTERJECT=${LIBC_INTERJECT}
-DRESTRICT_KEYWORD=${RESTRICT_KEYWORD}
-DFC_SYMBOL=${FC_SYMBOL}
-DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
-DCMAKE_EXPORT_COMPILE_COMMANDS=ON
-DENABLE_CYTHONIZE=${ENABLE_CYTHONIZE}
-Dpsi4_SHGSHELL_ORDERING=${psi4_SHGSHELL_ORDERING}
CMAKE_CACHE_ARGS -DCMAKE_PREFIX_PATH:PATH=${CMAKE_PREFIX_PATH}
-DCMAKE_C_COMPILER_ARG1:STRING=${CMAKE_C_COMPILER_ARG1}
-DCMAKE_CXX_COMPILER_ARG1:STRING=${CMAKE_CXX_COMPILER_ARG1}
-DCMAKE_Fortran_COMPILER_ARG1:STRING=${CMAKE_Fortran_COMPILER_ARG1}
# CMAKE_<lang>_COMPILER_ARG1 vars pass args thru when CMAKE_<lang>_COMPILER set as "compiler --vital-args"
USES_TERMINAL_BUILD 1
BUILD_ALWAYS 1)
add_subdirectory(external/downstream)
add_subdirectory(doc)
include(ConfigTesting)
# <<< Install >>>
install(DIRECTORY ${STAGED_INSTALL_PREFIX}/
DESTINATION ${CMAKE_INSTALL_PREFIX}
USE_SOURCE_PERMISSIONS
PATTERN "*.pyc" EXCLUDE)
install(DIRECTORY samples
DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_DATADIR}/psi4
USE_SOURCE_PERMISSIONS
PATTERN "example_psi4rc_file" EXCLUDE)