Prepare for 2.13.0 #389

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Merged

evaleev merged 22 commits into master from prepare-2-13-0

Feb 1, 2026

.github/workflows/cmake.yml

            
                      Original file line number
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                      Diff line change
                  
    @@ -55,20 +55,20 @@ jobs:
  
            -D CMAKE_PREFIX_PATH='/opt/homebrew/opt/eigen@3'

            -D CMAKE_BUILD_TYPE=${{ matrix.build_type }}

            -D BUILD_SHARED_LIBS=${{ matrix.build_shared_libs }}

            -D LIBINT_BUILD_LIBRARY_AS_SUBPROJECT=${{ matrix.subproject }}

            -D LIBINT2_BUILD_LIBRARY_AS_SUBPROJECT=${{ matrix.subproject }}

            -D CMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library

            -D WITH_MAX_AM=2;2

            -D WITH_ERI_MAX_AM=2;2

            -D WITH_ERI3_MAX_AM=3;2

            -D ENABLE_ERI=1

            -D ENABLE_ERI3=1

            -D ENABLE_ONEBODY=1

            -D DISABLE_ONEBODY_PROPERTY_DERIVS=ON

            -D MULTIPOLE_MAX_ORDER=2

            -D LIBINT2_MAX_AM=2;2

            -D LIBINT2_ERI_MAX_AM=2;2

            -D LIBINT2_ERI3_MAX_AM=3;2

            -D LIBINT2_ENABLE_ERI=1

            -D LIBINT2_ENABLE_ERI3=1

            -D LIBINT2_ENABLE_ONEBODY=1

            -D LIBINT2_DISABLE_ONEBODY_PROPERTY_DERIVS=ON

            -D LIBINT2_MULTIPOLE_MAX_ORDER=2

            -D LIBINT2_REQUIRE_CXX_API_COMPILED=ON

            -D LIBINT2_ENABLE_FORTRAN=${{ matrix.do_fortran }}

            -D LIBINT2_ENABLE_PYTHON=ON

            -D EXPORT_COMPRESSOR=${{ matrix.compressor }}

            -D LIBINT2_EXPORT_COMPRESSOR=${{ matrix.compressor }}

        outputs:

          should_skip: ${{ steps.skip_check.outputs.should_skip }}

    @@ -190,9 +190,9 @@ jobs:
  
            add_executable(hf++ hartree-fock++.cc)

            target_link_libraries(hf++ Libint2::cxx Threads::Threads)

            EOF

            cp ${{github.workspace}}/tests/hartree-fock/hartree-fock++.cc .

            cp ${{github.workspace}}/tests/hartree-fock/h2o_rotated.xyz .

            cp ${{github.workspace}}/tests/hartree-fock/hartree-fock++-validate.py .

            cp ${{github.workspace}}/export/tests/hartree-fock/hartree-fock++.cc .

            cp ${{github.workspace}}/export/tests/hartree-fock/h2o_rotated.xyz .

            cp ${{github.workspace}}/export/tests/hartree-fock/hartree-fock++-validate.py .

            cp ${{github.workspace}}/build/compiler/build/libint-*/features .

            cmake -S . -B build -G Ninja \

              -D CMAKE_PREFIX_PATH="${{github.workspace}}/build/library;/opt/homebrew/opt/eigen@3"

    @@ -342,19 +342,21 @@ jobs:
  
            cat > CMakeLists.txt <<EOF

            cmake_minimum_required(VERSION 3.8)

            project(hf++)

            find_package(Libint2 2.12.0 REQUIRED)

            find_package(Libint2 REQUIRED)

            get_target_property(_l2_ver Libint2::int2 Libint2_VERSION)

            get_target_property(_l2_maxam Libint2::int2 Libint2_MAX_AM_ERI)

            message("Libint2_MAX_AM_ERI \${_l2_maxam}")

            get_target_property(_l2_config Libint2::int2 Libint2_CONFIGURATION)

            message("Libint2_MAX_AM_ERI \${_l2_maxam} Libint2_VERSION \${_l2_ver} Libint2_CONFIGURATION \${_l2_config}")

            find_package(Threads)  # clang does not autolink threads even though we are using std::thread

            add_executable(hf++ EXCLUDE_FROM_ALL "../libint/tests/hartree-fock/hartree-fock++.cc")

            target_link_libraries(hf++ Libint2::cxx Threads::Threads)

            EOF

            cmake -S . -B from_build_tree -DCMAKE_PREFIX_PATH="${{github.workspace}}/libint/build" ${{ matrix.cfg.testargs }}

            cmake --build from_build_tree --target hf++

            from_build_tree/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/MakeVars.features

            from_build_tree/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/features

            cmake -S . -B from_install_tree -DCMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }}

            cmake --build from_install_tree --target hf++

            from_install_tree/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/MakeVars.features

            from_install_tree/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/features

        - name: Build & Test Python bindings (again, independently)

          shell: bash -l {0}

CMakeLists.txt

            
                      Original file line number
                      Diff line number
                      Diff line change
                  
    @@ -53,7 +53,7 @@ set(pnv libint2) # projectnameversion
  
    # CMake build overview:

    #

    #    >>> ls

    #    cmake/  COPYING  src/  tests/  ...

    #    cmake/  COPYING  src/  ...

    #    >>> cmake -S. -Bbuild -GNinja -DCMAKE_INSTALL_PREFIX=/path/to/install-libint ...

    #    ...

    #    -- Generating done

    @@ -93,6 +93,11 @@ set(pnv libint2) # projectnameversion
  
    # See INSTALL.md for elaboration of steps above, options below, & translations from libtool.

    ################################### Options ####################################

    #   !!!!!! N.B. !!!!!!

    #   - all user-facing options are named LIBINT2_*

    #   - all internal variables are named LIBINT_*

    include(options)

    include(GNUInstallDirs)

    include(CTest)

    @@ -103,7 +108,7 @@ message(STATUS "Building using CMake ${CMAKE_VERSION} Generator ${CMAKE_GENERATO
  
    option_with_default(CMAKE_BUILD_TYPE "Build type (Release or Debug)" Release)

    ### compiler-only

    option_with_print(LIBINT_BUILD_LIBRARY_AS_SUBPROJECT

    option_with_print(LIBINT2_BUILD_LIBRARY_AS_SUBPROJECT

      "[EXPERT] Build generated library as a subproject: if FALSE will configure and build separately" OFF)

    ### library-only

    @@ -126,25 +131,25 @@ option_with_print(LIBINT2_ENABLE_MPFR
  
    #  <<<  Which Integrals Classes, Which Derivative Levels  >>>

    option_with_default(ENABLE_ONEBODY

    option_with_default(LIBINT2_ENABLE_ONEBODY

      "Compile with support for up to N-th derivatives of 1-body integrals (-1 for OFF)" 0)

    option_with_default(ENABLE_ERI

    option_with_default(LIBINT2_ENABLE_ERI

      "Compile with support for up to N-th derivatives of 4-center electron repulsion integrals (-1 for OFF)" 0)

    option_with_default(ENABLE_ERI3

    option_with_default(LIBINT2_ENABLE_ERI3

      "Compile with support for up to N-th derivatives of 3-center electron repulsion integrals (-1 for OFF)" -1)

    option_with_default(ENABLE_ERI2

    option_with_default(LIBINT2_ENABLE_ERI2

      "Compile with support for up to N-th derivatives of 2-center electron repulsion integrals (-1 for OFF)" -1)

    option_with_default(ENABLE_G12

    option_with_default(LIBINT2_ENABLE_G12

      "Compile with support for N-th derivatives of MP2-F12 energies with Gaussian factors (-1 for OFF)" -1)

    option_with_default(ENABLE_G12DKH

    option_with_default(LIBINT2_ENABLE_G12DKH

      "Compile with support for N-th derivatives of DKH-MP2-F12 energies with Gaussian factors (-1 for OFF)" -1)

    option_with_print(DISABLE_ONEBODY_PROPERTY_DERIVS

    option_with_print(LIBINT2_DISABLE_ONEBODY_PROPERTY_DERIVS

      "Disable geometric derivatives of 1-body property integrals (all but overlap, kinetic, elecpot).

       These derivatives are disabled by default to save compile time. (enable with OFF)

       Note that the libtool build won't enable this- if forcibly enabled, build_libint balks." ON)

    option_with_print(ENABLE_T1G12_SUPPORT

      "Enable Ti,G12 integrals when G12 integrals are enabled. Irrelevant when `ENABLE_G12=OFF`. (disable with OFF)" ON)

    option_with_print(LIBINT2_ENABLE_T1G12

      "Enable [Ti,G12] integrals when G12 integrals are enabled. Irrelevant when `LIBINT2_ENABLE_G12=OFF`. (disable with OFF)" ON)

    #  <<<  Ordering Conventions  >>>

    @@ -179,7 +184,7 @@ option_with_default(LIBINT2_SHELL_SET
  
    #  <<<  How High Angular Momentum  >>>

    #  example for "semicolon-separated string": `-DENABLE_ERI3=2 -DWITH_ERI3_MAX_AM="5;4;3"`

    #  example for "semicolon-separated string": `-DLIBINT2_ENABLE_ERI3=2 -DLIBINT2_ERI3_MAX_AM="5;4;3"`

    #  special considerations for high-AM library builds:

    #  * high MAX_AM generates a large number of source files. If unity builds are disabled, more than

    @@ -189,99 +194,99 @@ option_with_default(LIBINT2_SHELL_SET
  
    #    "CMake Error: Generator: execution of make failed". Throttle it to physical threads with

    #    `export CMAKE_BUILD_PARALLEL_LEVEL=N`.

    option_with_default(WITH_MAX_AM

    option_with_default(LIBINT2_MAX_AM

      "Support Gaussians of angular momentum up to N.

       Can specify values for each derivative level as a semicolon-separated string.

       If ERI3 ints are enabled, this option also controls the AM of the paired centers." 4)

    option_with_default(WITH_OPT_AM

    option_with_default(LIBINT2_OPT_AM

      "Optimize maximally for up to angular momentum N (N <= max-am).

       Can specify values for each derivative level as a semicolon-separated string. (default: (libint_max_am/2)+1)" -1)

    option_with_default(MULTIPOLE_MAX_ORDER

    option_with_default(LIBINT2_MULTIPOLE_MAX_ORDER

      "Maximum order of spherical multipole integrals. There is no maximum" 4)

    option_with_default(WITH_ONEBODY_MAX_AM

    option_with_default(LIBINT2_ONEBODY_MAX_AM

      "Support 1-body ints for Gaussians of angular momentum up to N.

       Can specify values for each derivative level as a semicolon-separated string. (default: max_am)" -1)

    option_with_default(WITH_ONEBODY_OPT_AM

    option_with_default(LIBINT2_ONEBODY_OPT_AM

      "Optimize 1-body ints maximally for up to angular momentum N (N <= max-am).

       Can specify values for each derivative level as a semicolon-separated string (default: (max_am/2)+1)" -1)

    option_with_default(WITH_ERI_MAX_AM

    option_with_default(LIBINT2_ERI_MAX_AM

      "Support 4-center ERIs for Gaussians of angular momentum up to N.

       Can specify values for each derivative level as a semicolon-separated string. (default: max_am)" -1)

    option_with_default(WITH_ERI_OPT_AM

    option_with_default(LIBINT2_ERI_OPT_AM

      "Optimize 4-center ERIs maximally for up to angular momentum N (N <= max-am).

       Can specify values for each derivative level as a semicolon-separated string (default: (max_am/2)+1)" -1)

    option_with_default(WITH_ERI3_MAX_AM

    option_with_default(LIBINT2_ERI3_MAX_AM

      "Support 3-center ERIs for Gaussians of angular momentum up to N.

       Can specify values for each derivative level as a semicolon-separated string. (default: max_am)

       This option controls only the single fitting center. The paired centers use WITH_MAX_AM." -1)

    option_with_default(WITH_ERI3_OPT_AM

       This option controls only the single fitting center. The paired centers use LIBINT2_MAX_AM." -1)

    option_with_default(LIBINT2_ERI3_OPT_AM

      "Optimize 3-center ERIs maximally for up to angular momentum N (N <= max-am).

       Can specify values for each derivative level as a semicolon-separated string. (default: (max_am/2)+1)" -1)

    option_with_print(ERI3_PURE_SH

    option_with_print(LIBINT2_ERI3_PURE_SH

      "Assume the 'unpaired' center of 3-center ERIs will be transformed to pure solid harmonics" OFF)

    option_with_default(WITH_ERI2_MAX_AM

    option_with_default(LIBINT2_ERI2_MAX_AM

      "Support 2-center ERIs for Gaussians of angular momentum up to N.

        Can specify values for each derivative level as a semicolon-separated string. (default: max_am)" -1)

    option_with_default(WITH_ERI2_OPT_AM

    option_with_default(LIBINT2_ERI2_OPT_AM

      "Optimize 2-center ERIs maximally for up to angular momentum N (N <= max-am).

       Can specify values for each derivative level as a semicolon-separated string. (default: (max_am/2)+1)" -1)

    option_with_print(ERI2_PURE_SH

    option_with_print(LIBINT2_ERI2_PURE_SH

      "Assume the 2-center ERIs will be transformed to pure solid harmonics" OFF)

    option_with_default(WITH_G12_MAX_AM

    option_with_default(LIBINT2_G12_MAX_AM

      "Support integrals for G12 methods of angular momentum up to N. (default: max_am)" -1)

    option_with_default(WITH_G12_OPT_AM

    option_with_default(LIBINT2_G12_OPT_AM

      "Optimize G12 integrals for up to angular momentum N (N <= max-am). (default: (max_am/2)+1)" -1)

    option_with_default(WITH_G12DKH_MAX_AM

    option_with_default(LIBINT2_G12DKH_MAX_AM

      "Support integrals for relativistic G12 methods of angular momentum up to N. (default: max_am)" -1)

    option_with_default(WITH_G12DKH_OPT_AM

    option_with_default(LIBINT2_G12DKH_OPT_AM

      "Optimize G12DKH integrals for up to angular momentum N (N <= max-am). (default: (max_am/2)+1)" -1)

    #  <<<  Miscellaneous  >>>

    option_with_print(LIBINT_CONTRACTED_INTS

    option_with_print(LIBINT2_CONTRACTED_INTS

      "Turn on support for contracted integrals." ON)

    option_with_default(LIBINT_ERI_STRATEGY

    option_with_default(LIBINT2_ERI_STRATEGY

      "(EXPERT) Compute ERIs using the following strategy. (0 for OS, 1 for HGP, 2 for HL)" 1)

    option_with_print(LIBINT_USE_COMPOSITE_EVALUATORS

    option_with_print(LIBINT2_USE_COMPOSITE_EVALUATORS

      "Libint will use composite evaluators (i.e. every evaluator will compute one integral type only)" ON)

    option_with_print(LIBINT_SINGLE_EVALTYPE

    option_with_print(LIBINT2_SINGLE_EVALTYPE

      "Generate single evaluator type (i.e. all tasks use the same evaluator). OFF is NYI" ON)

    option_with_default(LIBINT_ENABLE_UNROLLING

    option_with_default(LIBINT2_ENABLE_UNROLLING

      "Unroll shell sets into integrals (will unroll shell sets larger than N) (0 for never, N for N, 1000000000 for always)" 100)

    option_with_default(LIBINT_ALIGN_SIZE

    option_with_default(LIBINT2_ALIGN_SIZE

      "(EXPERT) if posix_memalign is available, this will specify alignment of Libint data, in units of

       sizeof(LIBINT2_REALTYPE). Default is to use built-in heuristics: system-determined for vectorization off (default) or veclen * sizeof(LIBINT2_REALTYPE) for vectorization on." 0)

    mark_as_advanced(LIBINT_ALIGN_SIZE)

    mark_as_advanced(LIBINT2_ALIGN_SIZE)

    option_with_default(LIBINT2_REALTYPE

      "Specifies the floating-point data type used by the library. Consumed at library build-time." double)

    option_with_print(LIBINT_USER_DEFINED_REAL_INCLUDES

    option_with_print(LIBINT2_USER_DEFINED_REAL_INCLUDES

      "Additional #includes necessary to use the real type." OFF)

    include(int_userreal)

    option_with_print(LIBINT_GENERATE_FMA

    option_with_print(LIBINT2_GENERATE_FMA

      "Generate FMA (fused multiply-add) instructions (to benefit must have FMA-capable hardware and compiler)" OFF)

    option_with_print(LIBINT_ENABLE_GENERIC_CODE

    option_with_print(LIBINT2_ENABLE_GENERIC_CODE

      "Use manually-written generic code" OFF)

    option_with_print(LIBINT_API_PREFIX

    option_with_print(LIBINT2_API_PREFIX

      "Prepend this string to every name in the library API (except for the types)." OFF)

    option_with_print(LIBINT_VECTOR_LENGTH

    option_with_print(LIBINT2_VECTOR_LENGTH

      "Compute integrals in vectors of length N." OFF)

    option_with_default(LIBINT_VECTOR_METHOD

      "Specifies how to vectorize integrals. Irrelevant when `LIBINT_VECTOR_LENGTH=OFF. Allowed values are 'block' (default), and 'line'." block)

    option_with_print(LIBINT_ACCUM_INTS

    option_with_default(LIBINT2_VECTOR_METHOD

      "Specifies how to vectorize integrals. Irrelevant when `LIBINT2_VECTOR_LENGTH=OFF. Allowed values are 'block' (default), and 'line'." block)

    option_with_print(LIBINT2_ACCUM_INTS

      "Accumulate integrals to the buffer, rather than copy (OFF for copy, ON for accum)." OFF)

    option_with_print(LIBINT_FLOP_COUNT

    option_with_print(LIBINT2_FLOP_COUNT

      "Support (approximate) FLOP counting by the library. (Generated code will require C++11!)" OFF)

    option_with_print(LIBINT_PROFILE

    option_with_print(LIBINT2_PROFILE

      "Turn on profiling instrumentation of the library. (Generated code will require C++11!)" OFF)

    option_with_print(LIBINT2_ENABLE_MPFR

      "Use GNU MPFR library for high-precision testing (EXPERTS ONLY). Consumed at library build-time." OFF)

    option_with_default(EXPORT_COMPRESSOR

    option_with_default(LIBINT2_EXPORT_COMPRESSOR

      "Export tarball with compression gzip or bzip2" gzip)

    # next one defined by `include(CTest)`

    message(STATUS "Showing option BUILD_TESTING: ${BUILD_TESTING}")

    @@ -307,26 +312,27 @@ if (cxx_std_11 IN_LIST CMAKE_CXX_COMPILE_FEATURES)
  
        set(LIBINT_HAS_CXX11 1)

    endif()

    booleanize01(ERI3_PURE_SH)

    booleanize01(ERI2_PURE_SH)

    booleanize01(LIBINT_SINGLE_EVALTYPE)

    booleanize01(LIBINT_CONTRACTED_INTS)

    booleanize01(DISABLE_ONEBODY_PROPERTY_DERIVS)

    booleanize01(LIBINT_GENERATE_FMA)

    booleanize01(LIBINT_ENABLE_GENERIC_CODE)

    booleanize01(SUPPORT_T1G12)

    booleanize01(LIBINT_ACCUM_INTS)

    booleanize01(LIBINT_FLOP_COUNT)

    booleanize01(LIBINT_PROFILE)

    if (EXPORT_COMPRESSOR STREQUAL "gzip")

        set(EXPORT_COMPRESSOR_CMD "cfz")

        set(EXPORT_COMPRESSOR_EXT "tgz")

    elseif (EXPORT_COMPRESSOR STREQUAL "bzip2")

        set(EXPORT_COMPRESSOR_CMD "jcf")

        set(EXPORT_COMPRESSOR_EXT "tbz2")

    booleanize01(LIBINT2_ERI3_PURE_SH)

    booleanize01(LIBINT2_ERI2_PURE_SH)

    booleanize01(LIBINT2_USE_COMPOSITE_EVALUATORS)

    booleanize01(LIBINT2_SINGLE_EVALTYPE)

    booleanize01(LIBINT2_CONTRACTED_INTS)

    booleanize01(LIBINT2_DISABLE_ONEBODY_PROPERTY_DERIVS)

    booleanize01(LIBINT2_GENERATE_FMA)

    booleanize01(LIBINT2_ENABLE_GENERIC_CODE)

    booleanize01(LIBINT2_ENABLE_T1G12)

    booleanize01(LIBINT2_ACCUM_INTS)

    booleanize01(LIBINT2_FLOP_COUNT)

    booleanize01(LIBINT2_PROFILE)

    if (LIBINT2_EXPORT_COMPRESSOR STREQUAL "gzip")

        set(LIBINT_EXPORT_COMPRESSOR_CMD "cfz")

        set(LIBINT_EXPORT_COMPRESSOR_EXT "tgz")

    elseif (LIBINT2_EXPORT_COMPRESSOR STREQUAL "bzip2")

        set(LIBINT_EXPORT_COMPRESSOR_CMD "jcf")

        set(LIBINT_EXPORT_COMPRESSOR_EXT "tbz2")

    else()

        message(FATAL_ERROR "No valid compressor; invoke CMake with -DEXPORT_COMPRESSOR=gzip|bzip2")

        message(FATAL_ERROR "No valid compressor; invoke CMake with -DLIBINT2_EXPORT_COMPRESSOR=gzip|bzip2")

    endif()

    @@ -373,6 +379,16 @@ configure_file(
  
    #   inclusion of config2.h to be filled in later by user re-set-able options at

    #   library build time.

    set(_EXPORT_MODE 0)

    # convert user-facing LIBINT2_ variables to LIBINT_ internal variables

    foreach(_var API_PREFIX;ERI3_PURE_SH;ERI2_PURE_SH;DISABLE_ONEBODY_PROPERTY_DERIVS;ENABLE_UNROLLING;ENABLE_GENERIC_CODE;VECTOR_LENGTH;VECTOR_METHOD;ALIGN_SIZE;USER_DEFINED_REAL;USER_DEFINED_REAL_INCLUDES;GENERATE_FMA;ACCUM_INTS;FLOP_COUNT;PROFILE;CONTRACTED_INTS;SINGLE_EVALTYPE;USE_COMPOSITE_EVALUATORS;ERI_STRATEGY;MULTIPOLE_MAX_ORDER)

        if (DEFINED LIBINT2_${_var})

            if (DEFINED LIBINT_${_var})

                message(FATAL_ERROR "renaming user-facing LIBINT2_${_var} variable but internal variable LIBINT_${_var} already exists")

            else ()

                set(LIBINT_${_var} ${LIBINT2_${_var}})

            endif()

        endif()

    endforeach ()

    configure_file(

      include/libint2/config.h.cmake.in

      include/libint2/config.h

INSTALL

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