diff --git a/CMakeLists.txt b/CMakeLists.txt index 6eb42e2191c..7589455fe33 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -43,7 +43,7 @@ message(STATUS "Building using CMake ${CMAKE_VERSION} Generator ${CMAKE_GENERATO # - 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,<2 (runtime only; e.g., `conda install pydantic -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`) diff --git a/codedeps.yaml b/codedeps.yaml index 893ddab91c8..534a72e97c3 100644 --- a/codedeps.yaml +++ b/codedeps.yaml @@ -1264,217 +1264,3 @@ data: ENABLE_bse: true cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest." - - - -# "CONDA_TOOLCHAIN_HOST": "x86_64-conda-linux-gnu", -# "CONDA_TOOLCHAIN_HOST": "arm64-apple-darwin20.0.0", -# "CONDA_TOOLCHAIN_HOST": "x86_64-apple-darwin13.4.0", - - -# - tomli -# - pip -# - pip: -# - git+https://github.com/i-pi/i-pi.git@master-py3 - - -# buildtime "ipi": which_import("ipi", return_bool=True), -# buildtime "v2rdm_casscf": which_import("v2rdm_casscf", return_bool=True), -# buildtime "gpu_dfcc": which_import("gpu_dfcc", return_bool=True), -# buildtime "forte": which_import("forte", return_bool=True), -# buildtime "snsmp2": which_import("snsmp2", return_bool=True), -# buildtime "resp": which_import("resp", return_bool=True), -# buildtime "psi4fockci": which_import("psi4fockci", return_bool=True), -# buildtime "cct3": which_import("cct3", return_bool=True), -# buildtime "psixas": which_import("psixas", return_bool=True), - -# buildable external/upstream/gtfock/CMakeLists.txt -# buildable external/downstream/cct3/CMakeLists.txt -# buildable external/downstream/gpu_dfcc/CMakeLists.txt -# buildable external/downstream/psi4fockci/CMakeLists.txt -# buildable external/downstream/snsmp2/CMakeLists.txt -# buildable external/downstream/v2rdm_casscf/CMakeLists.txt - -#- project: fockci -#- project: resp -#- project: snsmp2 -#- project: v2rdm_casscf - -# ENABLE_snsmp2 required_note: "Allows using SNSMP2 plugin." -# ENABLE_v2rdm_casscf required_note: "Allows using V2RDM_CASSCF plugin." -# ENABLE_psi4fockci required_note: "Allows using Psi4FockCI plugin." -# ENABLE_cct3 required_note: "Allows using cct3 plugin." -# ENABLE_gpu_dfcc required_note: "Allows using GPU_DFCC plugin for gpu-accelerated df-cc." - -########## -# # psi4DepsAppleClangCache.cmake -# # ----------------------------- -# # -# # This module sets some likely variable values to initialize the CMake -# # cache for dependencies to build your Psi4 source. -# # Note that this is for *Mac* and uses native (non-conda) tools, except -# # for gfortran, which is usable regardless of C/CXX compiler family. -# # -# # See ``psi4-path-advisor`` (or cmake command below) for use. -# # -# # >>> /opt/anaconda1anaconda2anaconda3/bin/cmake \ -# # -S. \ -# # -C/opt/anaconda1anaconda2anaconda3/share/cmake/psi4/psi4DepsAppleClangCache.cmake \ -# # -Bobjdir -# # -# -# set(CMAKE_C_COMPILER "/usr/bin/clang" CACHE STRING "") -# set(CMAKE_CXX_COMPILER "/usr/bin/clang++" CACHE STRING "") -# set(CMAKE_CXX_FLAGS "-stdlib=libc++" CACHE STRING "") -# set(CMAKE_Fortran_COMPILER "/opt/anaconda1anaconda2anaconda3/bin/gfortran" CACHE STRING "") -# -# # psi4DepsDisableCache.cmake -# # -------------------------- -# # -# # This module cancels the enabling of the link-time Add-Ons set by -# # psi4DepsCache.cmake. Use *after* that file. -# # -# # See ``psi4-path-advisor`` (or cmake command below) for use. -# # -# # >>> /opt/anaconda1anaconda2anaconda3/bin/cmake \ -# # -S. \ -# # -C/opt/anaconda1anaconda2anaconda3/share/cmake/psi4/psi4DepsCache.cmake \ -# # -C/opt/anaconda1anaconda2anaconda3/share/cmake/psi4/psi4DepsDisableCache.cmake \ -# # -Bobjdir -# # -# -# set(ENABLE_ambit OFF CACHE BOOL "" FORCE) -# set(ENABLE_dkh OFF CACHE BOOL "" FORCE) -# set(ENABLE_ecpint OFF CACHE BOOL "" FORCE) -# set(ENABLE_PCMSolver OFF CACHE BOOL "" FORCE) -# set(ENABLE_simint OFF CACHE BOOL "" FORCE) -# -######## - - - -# <<< Required build dependencies that Psi4 can't build itself >>> -# -# - BLAS/LAPACK (also runtime; e.g., `conda install mkl-devel`) - -# These three "### Options ###" sections contain useful CMake variables for build configuration. - -# <<< Detecting dependencies and add-ons >>> -# -# For any ${AddOn} of: , , , , , , , , , , , , -# , , , , -# - ${AddOn}_DIR "Set to directory containing ${AddOn}Config.cmake file to facilitate detection of external build" -# - CMAKE_DISABLE_FIND_PACKAGE_${AddON} "Set to OFF 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" - -############################ Options: Build What? ############################ -#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) -## These options are relevant to pasture, expert only -#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() -# -############################# Options: Build How? ############################# -#include(psi4OptionsTools) -#option_with_print(BUILD_SHARED_LIBS "Build internally built Psi4 add-on libraries as shared, not static" OFF) -#include(xhost) # defines: option(ENABLE_XHOST "Enable processor-specific optimization" ON) -## below are uncommon to adjust -#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(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" 17) -#option_with_default(SPHINXMAN_STRICT "Turn warnings into errors for docs target sphinxman" 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: ${CMAKE_INSTALL_PREFIX}") -# -# -## Python use in psi4 (not incl. external/) -## * interpreter: run the versioner in psi4-core. run tests and build docs in psi4 -## * headers: Python.h for pybind11 to build against in psi4-core -## * library: not at all -# -#set(Python_ADDITIONAL_VERSIONS 3.11 3.10 3.9 3.8) # adjust with CMake minimum FindPythonInterp -#find_package(Python 3.8 COMPONENTS Interpreter Development NumPy REQUIRED) -#message(STATUS "${Cyan}Found Python ${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}${ColourReset}: ${Python_EXECUTABLE} (found version ${Python_VERSION})") -# -# -# -################################# Main Project ################################ -# -D CMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT} -# -D Python_NumPy_INCLUDE_DIR=${Python_NumPy_INCLUDE_DIR} -# -D TargetLAPACK_DIR=${TargetLAPACK_DIR} -# -D TargetHDF5_DIR=${TargetHDF5_DIR} - -##### - -# "ipi": which_import("ipi", return_bool=True), -# "v2rdm_casscf": which_import("v2rdm_casscf", return_bool=True), -# "gpu_dfcc": which_import("gpu_dfcc", return_bool=True), -# "forte": which_import("forte", return_bool=True), -# "snsmp2": which_import("snsmp2", return_bool=True), -# "resp": which_import("resp", return_bool=True), -# "psi4fockci": which_import("psi4fockci", return_bool=True), -# "cct3": which_import("cct3", return_bool=True), -# "mp2d": psi4_which("mp2d", return_bool=True), -# "psixas": which_import("psixas", return_bool=True), - - -# -D CMAKE_INSTALL_PREFIX=../install ^ -# -D CMAKE_CXX_FLAGS="/arch:AVX" ^ -# -D Python_NumPy_INCLUDE_DIR="C:/tools/miniconda3/lib/site-packages/numpy/core/include" ^ -# -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON ^ -# -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON ^ -# -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON ^ -# -D BUILD_SHARED_LIBS=OFF ^ -