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@loriab
loriab committed Aug 9, 2023
1 parent 690ea2b commit 277bd75
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2 changes: 1 addition & 1 deletion CMakeLists.txt
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Expand Up @@ -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`)
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214 changes: 0 additions & 214 deletions codedeps.yaml
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Expand Up @@ -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 ^

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