codedeps.yaml

#docstring:
#  - project: !!str                  # Field required. Project <dummy> is replaced by the Psi4 internal label used for CMake (e.g., TODO FALSE ENABLE_<dummy>, external/upstream/<dummy>/CMakeLists.txt) and testing (e.g., @using('<dummy>')).
#    use: !!map                      # Section required. Important Psi4 dependency usage information.
#      added: !!str                    # Field required. Minor version at which <dummy> added to Psi4 ecosystem. v1.0 is earliest value.
#      deprecated: !!str               #                 Minor version at which <dummy> removed from Psi4 ecosystem. Further fields not present.
#      required: !!bool                # Field required. Whether <dummy> is a required Psi4 dependency.
#      buildable: !!bool               # Field required. If <dummy> is required or enabled, `true` if the Psi4 build system can supply it by building from source or `false` if it must be detectable pre-built.
#      buildtime: !!bool               # Field required. Whether <dummy> is compile-linkage (`true`) or runtume-linkage (`false`); some runtime are marked `true` if required to detect at buildtime even if not used until runtime.
#      cms: !!bool                     # Field required. Whether <dummy> is a computational molecular sciences project vs. generic compsci.
#      test_required: !!bool           # Field required if used in Psi4 testing. Whether <dummy> is a required dependency for testing.
#      docs_required: !!bool           # Field required if used in building Psi4 documentation. Whether <dummy> is a required dependency for docs build.
#####      dev_role: !!str                 # Field optional. (test | docs). Absence is normal QC capabilities role.
#    repository: !!map               # Section required if use/buildable=true. Where to acquire source code to build.
#      host: !!str                     # Field required. (github | gitlab | url)
#      url: !!str                      # Field required if host=url. Full url to tarball for source.
#      account: !!str                  # Field required if host!=url. Personal or organization account name on host.
#      name: !!str or !!set            # Field required if host!=url. Project name on host/account. Use list for optional dependencies
#      commit: !!str                   # Field required if host!=url. The tag, branch, or hash of the repository at which to pull source. Usually latest compatible release, not earliest compatible release.
#    cmake: !!map                    # Section required if use/buildable=true. How/what to detect <dummy> with `find_package(<cmake/name> <cmake/constraint> COMPONENTS <cmake/components>)`.
#      name: !!str                     # Field required. CMake project name in `find_package` call. Often has capital letters.
#      constraint:                     # Field required. Version of earliest compatible release. May also include ATLEAST or EXACT. Remember CMake has only crude spec for version constraints.
#      target: !!str                   # Field required. Target <cmake/name>::<cmake/target>> used by Psi4. Field may be `null` if no target, like for CMake-built python package.
#      components: !!set               # Field required. Required components for pre-built to be accepted. Field may be `null` if no components.
#    conda: !!map                    # Section required if use/required=true.
#      channel: !!str                  # Field required. Preferred channel on anaconda.org suitable for `-c`. Use the broadest if conda/name on multiple channels or subchannels.
#      name: !!str or !!map            # Field required. The conda package name. Use minimal required package (e.g., libxc-c (C intf) rather than libxc (C & Fortran intf)). Occasionally may be dictionary with keys conda platforms.
#      constraint: !!str or !!map      # Field required. Version or build number restrictions on package. Field should be `null` if most recent settings will do or needed to solve environment. Occasionally may be dictionary with keys conda platforms.
#      aux_run_names: !!set            # Field optional. Use to list add'l packages needed to run dummy and Psi4 together that aren't deps of dummy (e.g., postgresql for qcfractal).
#      aux_build_names: !!set          # Field optional. Use to list add'l packages needed to build Psi4 against dummy that aren't deps of dummy (e.g., mkl-devel for mkl).
#      cmake: !!map                    # Field required. Use to specify CMake variables relevant to this package. Those starting with // aren't usually set. May involve substitutions.
#      skip_win: !!bool                # Field optional. Use to list packages not adapted for Windows. Perhaps should be in 'use' block?
#      brings_psi4: !!bool             # Field optional. Use to indicate its conda pkg brings Psi4 as a dep, so needs to be commented for a Psi4 *build* env.

data:

# arbitrary order -- add to end
# gitlab        URL https://gitlab.com/libxc/libxc/-/archive/6.0.0/libxc-6.0.0.tar.gz
# github        URL https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.9.tar.gz
# any field is also allowed a <field>_note so comments are useable.

  - project: c
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: c-compiler
      constraint: null
      cmake:
        # {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
        GNU_linux-64:
          CMAKE_C_COMPILER:       "${CONDA_PREFIX}/bin/${HOST}-gcc"
          //CMAKE_C_FLAGS:        null
        Clang_osx-64:
          CMAKE_C_COMPILER:       "${CONDA_PREFIX}/bin/${HOST}-clang"
          //CMAKE_C_FLAGS:        null
        Clang_osx-arm64:
          CMAKE_C_COMPILER:       "${CONDA_PREFIX}/bin/${HOST}-clang"
          //CMAKE_C_FLAGS:        null
        MSVC_win-64:
          CMAKE_C_COMPILER:       "clang-cl"
          //CMAKE_C_FLAGS:        null
        Intel_linux-64:
          CMAKE_C_COMPILER:       "\"icc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          //CMAKE_C_FLAGS:        null
        Intel-multiarch_linux-64:
          CMAKE_C_COMPILER:       "\"icc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
          //CMAKE_C_FLAGS:        null
        IntelLLVM_linux-64:
          CMAKE_C_COMPILER:       "\"${CONDA_PREFIX}/bin/icx;--target=${HOST};--gcc-toolchain=${CONDA_PREFIX};--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          //CMAKE_C_FLAGS:        null
        AppleClang_osx-arm64:
          CMAKE_C_COMPILER:       "/usr/bin/clang"
          //CMAKE_C_FLAGS:        null
        byo:
          //CMAKE_C_COMPILER:     null
          //CMAKE_C_FLAGS:        null

  - project: cxx
    use:
      added: "1.0"
      required: true
      required_note: "Must support c++20 standard."
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: cxx-compiler
      constraint: null
      aux_build_names:
        linux-64:
          - "//dpcpp_linux-64"
        # win-64:
        #   - "libgcc<14.3"
      aux_build_names_note:
        "libgcc<14.3": "Avoid 'specified procedure could not be found' DLL error."
        "clangdev=17.0.6": "For win-64, this clang (avoid omp problem with v19, v20) intel-openmp for openmp, and =*=24*mkl for libblas constraint (MKL 2024.2.2 gives wrong results, so 24*mkl requests 2024.1.0.) worked well together."
      cmake:
        # {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
        GNU_linux-64:
          CMAKE_CXX_COMPILER:     "${CONDA_PREFIX}/bin/${HOST}-g++"
          //CMAKE_CXX_FLAGS:      null
        Clang_osx-64:
          CMAKE_CXX_COMPILER:     "${CONDA_PREFIX}/bin/${HOST}-clang++"
          //CMAKE_CXX_FLAGS:      null
        Clang_osx-arm64:
          CMAKE_CXX_COMPILER:     "${CONDA_PREFIX}/bin/${HOST}-clang++"
          //CMAKE_CXX_FLAGS:      null
        MSVC_win-64:
          CMAKE_CXX_COMPILER:     "clang-cl"
          //CMAKE_CXX_FLAGS:      null
        Intel_linux-64:
          CMAKE_CXX_COMPILER:     "\"icpc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          //CMAKE_CXX_FLAGS:      null
        Intel-multiarch_linux-64:
          ENABLE_XHOST:           false
          CMAKE_CXX_COMPILER:     "\"icpc;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
          //CMAKE_CXX_FLAGS:      null
        IntelLLVM_linux-64:
          CMAKE_CXX_COMPILER:     "\"${CONDA_PREFIX}/bin/icpx;--target=${HOST};--gcc-toolchain=${CONDA_PREFIX};--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          //CMAKE_CXX_FLAGS:      null
        AppleClang_osx-arm64:
          CMAKE_CXX_COMPILER:     "/usr/bin/clang++"
          //CMAKE_CXX_FLAGS:      null
        byo:
          //CMAKE_CXX_COMPILER:   null
          //CMAKE_CXX_FLAGS:      null

  - project: fortran
    use:
      added: "1.0"
      required: false
      required_note: "Required if building Fortran addons from source. Detected if Fortran addons enabled unless psi4_SKIP_ENABLE_Fortran=ON."
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: fortran-compiler
      constraint: null
      skip_win: true
      skip_win_note: "Presently pulls in an old Flang."
      aux_build_names:
        linux-64:
          - "//ifx_linux-64"
      cmake:
        # {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
        GNU_linux-64:
          CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
          //CMAKE_Fortran_FLAGS:  null
        Clang_osx-64:
          CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
          //CMAKE_Fortran_FLAGS:  null
        Clang_osx-arm64:
          CMAKE_Fortran_COMPILER: "${CONDA_PREFIX}/bin/${HOST}-gfortran"
          //CMAKE_Fortran_FLAGS:  null
        MSVC_win-64: null
        Intel_linux-64:
          CMAKE_Fortran_COMPILER: "\"ifort;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          LIBC_INTERJECT:         "\"-liomp5 -Wl,-Bstatic -lifport -lifcoremt_pic -Wl,-Bdynamic\""
          //CMAKE_Fortran_FLAGS:  null
        Intel-multiarch_linux-64:
          CMAKE_Fortran_COMPILER: "\"ifort;-gnu-prefix=${CONDA_PREFIX}/bin/${HOST}-;--sysroot=${CONDA_PREFIX}/${HOST}/sysroot;-msse2;-axCORE-AVX512,CORE-AVX2,AVX\""
          LIBC_INTERJECT:         "\"-liomp5 -Wl,-Bstatic -lifport -lifcoremt_pic -Wl,-Bdynamic\""
          //CMAKE_Fortran_FLAGS:  null
        IntelLLVM_linux-64:
          CMAKE_Fortran_COMPILER: "\"${CONDA_PREFIX}/bin/ifx;--target=${HOST};--gcc-toolchain=${CONDA_PREFIX};--sysroot=${CONDA_PREFIX}/${HOST}/sysroot\""
          //CMAKE_Fortran_FLAGS:  null
        AppleClang_osx-arm64: null
        byo:
          //CMAKE_Fortran_COMPILER: null
          //CMAKE_Fortran_FLAGS:  null

  - project: python
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: python
      constraint: null
      aux_build_names:
        - pip
        - python-gil
      aux_build_names_note:
        pip: "Package installer not strictly needed but needs to be tied to this python if used."
        "python-gil": "Safety of free-threading uncertain, so avoid for now."
      cmake:
        Python_EXECUTABLE:
          unix: ${CONDA_PREFIX}/bin/python
          win-64: ${CONDA_PREFIX}/python.exe
        #Python_ROOT_DIR: ${CONDA_PREFIX}
        #//Python_LIBRARY: null
        #//Python_INCLUDE_DIR: null

  - project: cmake
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    #  constraint: ">=3.19"
    conda:
      channel: conda-forge
      name: cmake
      constraint: null
      constraint_note: "On Mac, v3.30 FindPython not finding NumPy includes."
      cmake:
        -S: <src>
        -B: <bld>
        CMAKE_PREFIX_PATH: ${CONDA_PREFIX}
        //CMAKE_BUILD_TYPE: null
        //BUILD_SHARED_LIBS: null
        //CMAKE_VERBOSE_MAKEFILE: null

  - project: generator
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: ninja
      name_note: "Examplar -- other build generators like Unix Makefiles work, too."
      constraint: null
      cmake:
        -G: Ninja
        //CMAKE_GENERATOR: Ninja
      cmake_note: "The CMake generator can be set in a cache file but then can't be countervened with -G on cmdline."

  - project: cfour
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository: null
    cmake: null
      # xcfour
    conda: null
      #cmake:
      #  CMAKE_PROGRAM_PATH: null

  - project: chemps2
    use:
      added: "1.0"  # external at 1.1
      required: false
      required_note: "Allows using CheMPS2 for DMRG."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: SebWouters
      name: CheMPS2
      commit: d8ac508
      commit_note: "v1.8.9+"
    cmake:
      name: CheMPS2
      constraint: 1.8.7
      target: CheMPS2::chemps2
    #  ENABLE_CheMPS2
    conda: null
      #cmake:
      #  ENABLE_CheMPS2: true
      #  CheMPS2_DIR: ${CONDA_PREFIX}/share/cmake/CheMPS2
      #  //CMAKE_INSIST_FIND_PACKAGE_CheMPS2: true
      #  //CMAKE_DISABLE_FIND_PACKAGE_CheMPS2: true

  - project: dftd3
    use:
      added: "1.0"
      added_note: "Switched from classic dftd3 exe to py intf of simple-dftd3 (from dftd3-python) at 1.7. Classic tolerated but no longer supported as of 1.9. Classic raises UpgradeHelper as of 1.10"
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: dftd3
      name: simple-dftd3
      commit: v1.3.0
    cmake: null
    conda:
      channel: conda-forge
      name: dftd3-python
      constraint: ">=1.3.0"
      constraint_note: "v1.3.0 provides QCSchema v2 compatibility."
      cmake:
        CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
      cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."

  - project: dkh
    use:
      added: "1.0"
      added_note: "Extracted to external dependency at v1.1."
      required: false
      required_note: "Allows using DKH relativistic integrals."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: psi4
      name: dkh
      commit: 3ba0128
      commit_note: "v1.2+"
    cmake:
      name: dkh
      constraint: "1.2"
      target: dkh::dkh
      enable: ENABLE_dkh
    conda:
      channel: conda-forge
      name: dkh
      constraint: null
      cmake:
        ENABLE_dkh: true
        dkh_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/dkh
          win-64: ${CONDA_PREFIX}/Library/share/cmake/dkh
        //CMAKE_INSIST_FIND_PACKAGE_dkh: true
        //CMAKE_DISABLE_FIND_PACKAGE_dkh: true

  - project: erd
    use:
      added: "1.0"  # external at 1.1
      deprecated: 1.2
      deprecated_note: "Removed interface at 1.10."
    repository: null
    cmake: null
    conda: null

  - project: gdma
    use:
      added: "1.0"  # external at 1.1
      added_note: "Switched to Py intf through pygdma at 1.9."
      required: false
      required_note: "Allows using Stone's GDMA multipole code."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: psi4
      name: gdma
      commit: v2.3.3
      commit_note: "Stone/upstream c2e0b548 plus lib, I/O, Py"
    cmake:
      name: gdma
      constraint: 2.3.3
      components:
        - Python
      target: gdma::pygdma
      enable: ENABLE_gdma
    conda:
      channel: conda-forge
      name: pygdma
      constraint: null
      cmake:
        ENABLE_gdma: true
        gdma_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/gdma
          win-64: ${CONDA_PREFIX}/Library/share/cmake/gdma
        //CMAKE_INSIST_FIND_PACKAGE_gdma: true
        //CMAKE_DISABLE_FIND_PACKAGE_gdma: true
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest."

  - project: lapack
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: libblas
      name_note: "Examplar -- other blas/lapack implementations like OpenBLAS and netlib work, too, but are much less tested."
      constraint:
        linux-64: "=*=*mkl"
        osx-64: "=*=*mkl"
        osx-arm64: "=*=*accelerate"
        win-64: "=*=*mkl"
      aux_build_names:
        - blas-devel
      aux_build_names_note:
        "openblas=*=openmp*": "For the case of linux-64 and OpenBLAS, the openmp variant needs to be specified."
      cmake:
        # {libblas}_{Conda_platform}
        accelerate:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/lib/libblas${SHLIB_EXT}
        mkl:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/lib/libmkl_rt${SHLIB_EXT}
          LAPACK_INCLUDE_DIRS: ${CONDA_PREFIX}/include
        mkl_win-64:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/Library/lib/mkl_rt.lib
        openblas:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/lib/libopenblas${SHLIB_EXT}
        blis:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/lib/libblis${SHLIB_EXT}
          # gives "undefined symbol: dggev_" at the moment
        netlib:
          LAPACK_LIBRARIES:    ${CONDA_PREFIX}/lib/liblapack${SHLIB_EXT};${CONDA_PREFIX}/lib/libblas${SHLIB_EXT}
        byo:
          //LAPACK_LIBRARIES:  null
          //LAPACK_INCLUDE_DIRS:  null

  - project: libint
    use:
      added: "1.0"
      added_note: "Switched from Libint1 to C++11 intf of Libint2 at 1.4. Can use upstream Libint2 v2.8.0 at 1.9."
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: evaleev
      name: libint
      commit: v2.8.1
    cmake:
      name: Libint2
      constraint: 2.8.1
      target: Libint2::cxx
    #  components:
    #    - gss
    #    - CXX_ho
    #    - impure_sh
    #    - "eri_c4_d0_l${MAX_AM_ERI}"
    #    - eri_c4_d1_l2
    #    - eri_c4_d2_l2
    #    - eri_c3_d0_l4
    #    - eri_c3_d1_l3
    #    - eri_c3_d2_l3
    #    - eri_c2_d0_l4
    #    - eri_c2_d1_l3
    #    - eri_c2_d2_l3
    #    - onebody_d0_l4
    #    - onebody_d1_l3
    #    - onebody_d2_l3
    conda:
      channel: conda-forge
      name: libint
      name_note: "On the psi4 channel, libint/libint2 were used c.2021-23 to distinguish v1/v2. c-f always used libint as the package name. Starting with the v2.8 reunification with upstream, the supplementary 'bigAM' packages published on the psi4 channel will use the name libint for consistency with c-f."
      constraint: null
      constraint_note: "v2.8.0 provides rt-switchable ordering (src) and derivative integrals (build)."
      aux_build_names:
        - //psi4::libint
        - libboost-headers
        - eigen
      aux_build_names_note:
        "//psi4::libint": "Optionally for linux-64, an AM=7 build is available here."
      cmake:
        BOOST_ROOT:
          unix: ${CONDA_PREFIX}
          win-64: ${CONDA_PREFIX}/Library
        Eigen3_ROOT:
          unix: ${CONDA_PREFIX}
          win-64: ${CONDA_PREFIX}/Library
        Libint2_DIR:
          unix: ${CONDA_PREFIX}/lib/cmake/libint2
          win-64: ${CONDA_PREFIX}/Library/lib/cmake/libint2
        //MAX_AM_ERI: 5
        //CMAKE_INSIST_FIND_PACKAGE_Libint2: true
        //CMAKE_DISABLE_FIND_PACKAGE_Libint2: true

  - project: libefp
    use:
      added: "1.0"  # external at 1.1
      added_note: "Switched to Py intf through pylibefp at 1.3."
      required: false
      required_note: "Allows using LIBEFP and PylibEFP for EFP-modeled fragments."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: loriab
      name: pylibefp
      commit: 76f8e52
      commit_note: "libefp v1.5.0+, py v0.6.2+"
    cmake:
      # rework after switch to libefp2, pylibefp::core
      name: pylibefp
    #  constraint: ">=0.6.2"
      target: libefp::efp
    #  components: shallow
    #  ENABLE_libefp
    conda:
      channel: conda-forge
      name: pylibefp
      name_note: "0.6.2 provides windows arch"
      constraint: null
      cmake:
        ENABLE_libefp: true
        libefp_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/libefp
          win-64: ${CONDA_PREFIX}/Library/share/cmake/libefp
        //CMAKE_INSIST_FIND_PACKAGE_pylibefp: true
        //CMAKE_DISABLE_FIND_PACKAGE_pylibefp: true
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest and for managing fragment files."

  - project: mrcc
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository: null
    cmake: null
    conda: null
      #cmake:
      #  CMAKE_PROGRAM_PATH: null

  - project: openmp
    use:
      added: "1.0"
      required: true
      required_note: "OpenMP threading can be turned off, but it's rare and counterproductive to do so, not to mention untested."
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    # OpenMP::OpenMP, OpenMP::OpenMP_CXX
    conda:
      channel: conda-forge
      name:
        linux-64: llvm-openmp
        osx-64: llvm-openmp
        osx-arm64: llvm-openmp
        win-64: llvm-openmp
      constraint: null
      cmake:
        ENABLE_OPENMP: true
        OpenMP_LIBRARY_DIRS: ${CONDA_PREFIX}/lib

  - project: pcmsolver
    use:
      added: "1.0"  # external at 1.1
      required: false
      required_note: "Allows using PCMSolver library."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: loriab
      name: pcmsolver
      commit: v123_plus_ming
    cmake:
      name: PCMSolver
      constraint: "1.2.3"
      target: PCMSolver::pcm
    # ENABLE_PCMSolver
    conda:
      channel: conda-forge
      name: pcmsolver
      constraint: null
      aux_build_names:
        - zlib
      cmake:
        ENABLE_PCMSolver: true
        PCMSolver_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/PCMSolver
          win-64: ${CONDA_PREFIX}/Library/share/cmake/PCMSolver
        //CMAKE_INSIST_FIND_PACKAGE_PCMSolver: true
        //CMAKE_DISABLE_FIND_PACKAGE_PCMSolver: true

  - project: v2rdm_casscf
    use:
      added: "1.0"
      required: false
      required_note: "Allows using V2RDM_CASSCF plugin. Requires Fortran."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: loriab
      name: v2rdm_casscf
      commit: bfb99ba
    cmake:
      name: v2rdm_casscf
      constraint: 0.9
    #   ENABLE_v2rdm_casscf
      target: v2rdm_casscf::v2rdm_casscf
    #    CMAKE_INSIST_FIND_PACKAGE_v2rdm_casscf
    conda: null

  - project: doxygen
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: true
      cms: false
      docs_required: false
    repository: null
    cmake:
      name: Doxygen
      constraint: null
      target: Doxygen::doxygen
      enables_target: doxyman
    conda:
      channel: conda-forge
      name: doxygen
      constraint: null
      cmake:
        CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin

  - project: python-graphviz
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: true
      cms: false
      docs_required: true
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: python-graphviz
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: sphinx
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: true
      cms: false
      docs_required: true
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: sphinx
      constraint: ">=7,<8"
      aux_build_names:
        - sphinx-automodapi
        - sphinx-autodoc-typehints
        - sphinx-tabs
        - autodoc-pydantic=2
        - qcportal
        - "setuptools<82.0.0"
        - sphobjinv
        - qcmanybody
      aux_build_names_note:
        qcportal: "Required for docs to resolve objects in pydantic classes."
        sphobjinv: "Required for easy debugging in CI, not needed for local docs build."
        qcmanybody: "Required for docs to resolve objects in pydantic classes."
      cmake:
        SPHINX_ROOT: ${CONDA_PREFIX}
        //SPHINXMAN_STRICT: OFF

  - project: sphinx-psi-theme
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: true
      cms: false
      docs_required: true
      docs_required_note: "Avoidable by specifying SPHINX_THEME=<alternative_theme>."
    repository: null
    cmake: null
    conda:
      channel: psi4
      name: sphinx-psi-theme
      constraint: null
      cmake:
        SPHINX_THEME: sphinx_psi_theme
      cmake_note: "Primarily OTF runtime detected."

  - project: gcp
    use:
      added: 1.1
      added_note: "Switched from classic gcp exe to mctc-gcp exe (from gcp-correction) at 1.7. Classic tolerated but no longer supported as of 1.9. A few functionals require mctc. Classic raises UpgradeHelper as of 1.10"
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: grimme-lab
      name: gcp
      commit: v2.3.1
    cmake: null
    conda:
      channel: conda-forge
      name: gcp-correction
      constraint: null
      cmake:
        CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
      cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."

  - project: pybind11
    use:
      added: 1.1
      added_note: "Role previously served by boost-python."
      required: true
      buildable: true
      buildtime: true
      cms: false
    repository:
      host: github
      account: pybind
      name: pybind11
      commit: v2.13.1
    cmake:
      name: pybind11  # detect Python before pybind11
      constraint: 2.12.0
      target: pybind11::module
    conda:
      channel: conda-forge
      name: pybind11
      constraint: null
      constraint_note: "Numpy v2 needs >=2.12. For docs, '>=2.10.*,<2.12.0' has adv; search FixedSize."
      cmake:
        pybind11_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/pybind11
          win-64: ${CONDA_PREFIX}/Library/share/cmake/pybind11
        //CMAKE_INSIST_FIND_PACKAGE_pybind11: true
        //CMAKE_DISABLE_FIND_PACKAGE_pybind11: true

  - project: pytest
    use:
      added: 1.1
      required: false
      required_note: "Required for `psi4 --test` or `psi4.test()` ."
      buildable: false
      buildtime: false
      cms: false
      test_required: true
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: pytest
      constraint: null  # TODO "<8"
      aux_run_names:
        - pytest-xdist
      aux_run_names_note:
        pytest-xdist: "Parallel runner not strictly needed but very handy."
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: nbsphinx
    use:
      added: 1.1
      required: false
      buildable: false
      buildtime: true
      cms: false
      docs_required: false
      docs_required_note: "Allows including the PsiAPI tutorial in the docs."
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: nbsphinx
      constraint: null
      aux_build_names:
        - ipykernel
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: numpy
    use:
      added: 1.1
      required: true
      buildable: false
      buildtime_note: "buildtime for cmake checks; otherwise, runtime."
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: numpy
      constraint: null
      cmake: null

  - project: simint
    use:
      added: 1.1
      required: false
      required_note: "Allows using use of SIMINT two-electron integral library."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: url
      url: https://www.bennyp.org/research/simint/download/simint-v${SIMINT_VER}.tar.bz2
    cmake:
      name: simint
      constraint: "0.7"
      target: simint::simint
      enable: ENABLE_simint
      components:
        - "am${MAX_AM_ERI}"
        - der0
    conda: null
      #cmake:
      #  ENABLE_simint: true
      #  simint_DIR: ${CONDA_PREFIX}/share/cmake/simint
      #  //SIMINT_VECTOR: null
      #  //CMAKE_INSIST_FIND_PACKAGE_simint: true
      #  //CMAKE_DISABLE_FIND_PACKAGE_simint: true

  - project: ambit
    use:
      added: 1.2  # ambit appears in repo by 1.0, but the table in v1.4 paper says v1.2
      required: false
      required_note: "Allow using the ambit tensor library."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: jturney
      name: ambit
      commit: 733c529
    cmake:
      name: ambit
      constraint: 0.6
      target: ambit::ambit
      components: null
      enable: ENABLE_ambit
    conda:
      channel: conda-forge
      name: ambit
      constraint: null
      skip_win: true
      cmake:
        ENABLE_ambit: true
        ambit_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/ambit
          win-64: ${CONDA_PREFIX}/Library/share/cmake/ambit
        //CMAKE_INSIST_FIND_PACKAGE_ambit: true
        //CMAKE_DISABLE_FIND_PACKAGE_ambit: true

  - project: gau2grid
    use:
      added: 1.2
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: dgasmith
      name: gau2grid
      commit: c2d78e0
      commit_note: "v2.0.7+"
    cmake:
      name: gau2grid
      constraint: "2.0.7"
      target: gau2grid::gg
    conda:
      channel: conda-forge
      name: gau2grid
      constraint: null
      cmake:
        gau2grid_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/gau2grid
          win-64: ${CONDA_PREFIX}/Library/share/cmake/gau2grid
        //CMAKE_INSIST_FIND_PACKAGE_gau2grid: true
        //CMAKE_DISABLE_FIND_PACKAGE_gau2grid: true

  - project: memory_profiler
    use:
      added: 1.2
      required: false
      required_note: optional for extra tests
      buildable: false
      buildtime: false
      cms: false
      test_required: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: memory_profiler
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."
      skip_win: true

  - project: libxc
    use:
      added: 1.2
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: gitlab
      account: libxc
      name: libxc
      commit: 7.0.0
    cmake:
      name: Libxc
      constraint: 7.0.0
      constraint_note: "v6.1.0 required for HYB_MGGA_XC_R2SCAN0, etc. but v7 preferred"
      target: Libxc::xc
      components:
        - C
    conda:
      channel: conda-forge
      name: libxc-c
      constraint: null
      cmake:
        Libxc_DIR:
          unix: ${CONDA_PREFIX}/lib/cmake/Libxc
          win-64: ${CONDA_PREFIX}/Library/lib/cmake/Libxc
        //CMAKE_INSIST_FIND_PACKAGE_Libxc: true
        //CMAKE_DISABLE_FIND_PACKAGE_Libxc: true

  - project: resp
    use:
      added: 1.2
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: cdsgroup
      name: resp
      commit: c5019bf
    cmake: null
    conda:
      channel: conda-forge
      name: resp
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."
      skip_win: true
      skip_win_note: "Temporary until a llvm-openmp psi4 package available on Windows to satisfy solving resp's deps."
      brings_psi4: true

  - project: openfermionpsi4
    use:
      added: 1.3
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: quantumlib
      name: OpenFermion-Psi4
      commit: v0.5
    cmake: null
    # TODO cirq-core still np v1. commenting so envs don't solve v1 for niche addon
    conda: null
      # channel: conda-forge
      # name: openfermionpsi4
      # constraint: null
      # skip_win: true
      # aux_run_names:
      #   - "openfermion>=1.7.1"
      # aux_run_names_note:
      #   "openfermion>1.7.1": "v1.7.1 compatible with numpy v2."
      # cmake: null
      # cmake_note: "Primarily OTF runtime detected."

  - project: qcelemental
    use:
      added: 1.3
      required: true
      buildable: true
      buildtime: true
      buildtime_note: "buildtime for cmake checks; otherwise, runtime."
      cms: true
    repository:
      host: github
      account: MolSSI
      name: QCElemental
      commit: v0.50.4
      githttps: true
    cmake:
      name: qcelemental
      constraint: "ATLEAST 0.50.4"
      target: null
    conda:
      channel: conda-forge
      name: qcelemental
      constraint: ">=0.50.4"
      constraint_note: "v0.50 needed for QCSchema v2."
      aux_run_names:
        - msgpack-python
        - networkx
        - setuptools
        - "pydantic>=2.11.0,<3"
      aux_run_names_note:
        "setuptools": "Needed for qcelemental cmake detection."
        "pydantic>=2.11.0,<3": "For Py v3.14, require Pydantic v2.12."
      cmake:
        //CMAKE_INSIST_FIND_PACKAGE_qcelemental: true
        //CMAKE_DISABLE_FIND_PACKAGE_qcelemental: true
      cmake_note: "Primarily OTF runtime detected."

  - project: adcc
    use:
      added: 1.4
      required: false
      required_note: "Allows using adcc for algebraic-diagrammatic construction methods."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: adc-connect
      name: adcc
      commit: v0.16.1
    cmake:
      name: adcc
      constraint: ATLEAST 0.15.16
    conda:
      channel: conda-forge
      name: adcc
      constraint: null
      constraint_note: "v0.15.16 has transition moment corrections. v0.16.1 avoids pkg_resources warning."
      cmake: null
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling through ENABLE_adcc is inconsequential."
      skip_win: true

  - project: brianqc
    use:
      added: 1.4
      required: false
      required_note: "Allows using the BrianQC GPU module."
      buildable: false
      buildtime: true
      cms: true
    repository: null
    cmake:
      name: BrianQC
      constraint: "1.1"
      target: BrianQC::static_wrapper
      enable: ENABLE_BrianQC
      enable_note: "Enables the BrianQC GPU module (requires CUDA; requires separate installation and licensing of the BrianQC module)"
    conda: null

  - project: cppe
    use:
      added: 1.4
      required: false
      required_note: "Allows using CPPE for Polarizable Embedding."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: maxscheurer
      name: cppe
      commit: v0.3.2
    cmake:
      name: cppe
      constraint: ATLEAST 0.3.1
      target:
      enable: ENABLE_cppe
    conda:
      channel: conda-forge
      name: cppe
      name_note: "Equivalent to psi4::pycppe ."
      constraint: null
      constraint_note: "==0.3.1 tests clean. v0.3.2 more broadly available but errors with libecpint, hence 'not pe_ecp'."
      cmake: null
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling through ENABLE_cppe is inconsequential."
      skip_win: true
      skip_win_note: "cppe is available for Windows but uses llvm-openmp that runtime-conflicts with Psi4 MKL (intel-openmp) build."

  - project: geometric
    use:
      added: 1.4
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: leeping
      name: geomeTRIC
      commit: "1.0"
    cmake: null
    conda:
      channel: conda-forge
      name: geometric
      constraint: null
      constraint_note: "v1.0 has new API."
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: i-pi
    use:
      added: 1.4
      required: false
      required_note: "Allows using the i-PI universal force engine."
      buildable: false
      buildtime: false
      cms: true
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: i-pi
      constraint: "==3.1.0"
      constraint_note: "Higher requires ASE be installed."
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: mdi
    use:
      added: 1.4
      required: false
      required_note: "Allows using MolSSI driver interface."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: MolSSI-MDI
      name: MDI_Library
      commit: v1.2.3
    cmake:
      name: mdi
      constraint: "1.2.3"
      target: mdi::mdi
      components: null
      enable: ENABLE_mdi
    conda:
      channel: conda-forge
      name: pymdi
      constraint: "=*=*nompi*"
      constraint_note: "v1.2 has breaking API change. nompi variant not required."
      cmake: null
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling through ENABLE_mdi is inconsequential."

  - project: mp2d
    use:
      added: 1.4
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: Chandemonium
      name: MP2D
      commit: c6c7f86
    cmake: null
    conda: null

  - project: qcengine
    use:
      added: 1.4
      required: true
      buildable: true
      buildtime: true
      buildtime_note: "buildtime for cmake checks; otherwise, runtime."
      cms: true
    repository:
      host: github
      account: MolSSI
      name: QCEngine
      commit: v0.50.0
      githttps: true
    cmake:
      name: qcengine
      constraint: ATLEAST 0.50.0
      target:
    conda:
      channel: conda-forge
      name: qcengine
      constraint: ">=0.50.0"
      constraint_note: "v0.50 needed for QCSchema v2. v0.34.2/v0.50.0 have SAPT*-D4 parameters"
      cmake:
        //CMAKE_INSIST_FIND_PACKAGE_qcengine: true
        //CMAKE_DISABLE_FIND_PACKAGE_qcengine: true
      cmake_note: "Primarily OTF runtime detected."

  - project: dftd4
    use:
      added: 1.5
      added_note: "Py intf of dftd4 was equivalently packaged as psi4::dftd4 and conda-forge::dftd4-python. Switched preference from former to latter at 1.7. Former still supported as of 1.8."
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: dftd4
      name: dftd4
      commit: v4.1.0
      commit_note: "v4.1.0 needed for QCSchema v2, v3.5.0 needed for r2scan3c, b97-3c"
    cmake: null
    conda:
      channel: conda-forge
      name: dftd4-python
      constraint: ">=4.1.0"
      constraint_note: "v4.1.0 provides QCSchema v2 compatibility."
      aux_run_names:
        - toml
      aux_run_names_note:
        toml: "Needed for qcengine/dftd4-python interface."
      cmake:
        CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
      cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."

  - project: ecpint
    use:
      added: 1.6
      required: false
      required_note: "Allow using libecpint for effective core potentials (ECP)."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: robashaw
      name: libecpint
      commit: v1.0.7
    cmake:
      name: ecpint
      constraint: "1.0.7"
      target: ECPINT::ecpint
    conda:
      channel: conda-forge
      name: libecpint
      constraint: null
      cmake:
        ENABLE_ecpint: true
        ecpint_DIR:
          unix: ${CONDA_PREFIX}/lib/cmake/ecpint
          win-64: ${CONDA_PREFIX}/Library/lib/cmake/ecpint
        //CMAKE_INSIST_FIND_PACKAGE_ecpint: true
        //CMAKE_DISABLE_FIND_PACKAGE_ecpint: true

  - project: qcfractal
    use:
      added: 1.6
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: MolSSI
      name: QCFractal
      commit: v0.52
      commit_note: "Includes snowflake fix at v0.52."
    cmake: null
    conda:
      channel: conda-forge
      name: qcfractal
      constraint: ">=0.60,!=0.62"
      constraint_note: "v0.60 includes new compute_tag syntax. v0.62 hangs for snowflake jobs. Not avail for Py 3.14 until v0.70 released."
      aux_run_names:
        - postgresql
      aux_run_names_note:
        postgresql: "Easy way to use QCFractal, but you can instead supply your own database."
      skip_win: true
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: scipy
    use:
      added: 1.6
      required: true
      required_note: "Avoidable if necessary by following directions in runtime error message."
      buildable: false
      buildtime: false
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: scipy
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."

  - project: ddx
    use:
      added: 1.7
      required: false
      required_note: "Allows using ddx for domain-decomposition contiuum solvation models."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: ddsolvation
      name: ddX
      commit: a43f9b4
    cmake:
      name: pyddx
      constraint: ATLEAST 0.4.2
      target: null
      enable: ENABLE_ddx
    conda:
      channel: conda-forge
      name: pyddx
      constraint: null
      constraint_note: "v0.4.3 has correct LBP."
      cmake: null
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling through ENABLE_ddx is inconsequential."
      skip_win: true

  - project: optking
    use:
      added: 1.7
      required: true
      buildable: true
      buildtime: true
      buildtime_note: "buildtime for cmake checks; otherwise, runtime."
      cms: true
    repository:
      host: github
      account: psi-rking
      name: optking
      commit: 0.5.0
    cmake:
      name: optking
      constraint: ATLEAST 0.5.0
    conda:
      channel: conda-forge
      name: optking
      constraint: ">=0.5.0"
      constraint_note: "v0.5.0 has QCSchema v2 compatibility."
      cmake:
        //CMAKE_INSIST_FIND_PACKAGE_optking: true
        //CMAKE_DISABLE_FIND_PACKAGE_optking: true
      cmake_note: "Primarily OTF runtime detected."

  - project: bse
    use:
      added: 1.8
      required: false
      required_note: "Allows using the basis_set_exchange for requesting basis sets."
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: MolSSI-BSE
      name: basis_set_exchange
      commit: v0.11
      githttps: true
    cmake:
      name: basis_set_exchange
      constraint: ATLEAST 0.9.0
      enable: "ENABLE_bse"
    conda:
      channel: conda-forge
      name: basis_set_exchange
      constraint: null
      cmake:
        ENABLE_bse: true
        //CMAKE_INSIST_FIND_PACKAGE_bse: true
        //CMAKE_DISABLE_FIND_PACKAGE_bse: true
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest."

  - project: einsums
    use:
      added: 1.9
      required: false
      required_note: "Allow using the Einsums tensor library."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: Einsums
      name: Einsums
      commit: v1.1.3
    cmake:
      name: Einsums
      constraint: 1.1.3
      target: Einsums::Einsums
    #  components:
    #  ENABLE_Einsums
    conda:
      channel: conda-forge
      name: pyeinsums
      constraint: ">=1.1.3,!=1.1.4"
      constraint_note: "v1 changes interface, and 1.1.3 needed for clean import (for qcengine), and 1.1.4 has libatomic forced on mac."
      aux_build_names:
        - zlib
        - hdf5
      aux_build_names_note:
        "hdf5": "Use 1.14.3 or 1.14.6 (so far) as .4 and .5 not setting HDF5_VERSION."
      skip_win: true
      cmake:
        ENABLE_Einsums: true
        Einsums_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/Einsums
          win-64: ${CONDA_PREFIX}/Library/share/cmake/Einsums
        //CMAKE_INSIST_FIND_PACKAGE_Einsums: true
        //CMAKE_DISABLE_FIND_PACKAGE_Einsums: true

  - project: integratorxx
    use:
      added: "1.10"
      required: false
      required_note: "Allow using the IntegratorXX DFT grid library."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: wavefunction91
      name: IntegratorXX
      commit: cf2917c
    cmake:
      name: IntegratorXX
      constraint: null
      target: IntegratorXX::IntegratorXX
    conda:
      channel: conda-forge
      name: integratorxx
      constraint: null
      cmake:
        ENABLE_IntegratorXX: true
        IntegratorXX_DIR:
          unix: ${CONDA_PREFIX}/lib/cmake/IntegratorXX
          win-64: ${CONDA_PREFIX}/Library/lib/cmake/IntegratorXX
        //CMAKE_INSIST_FIND_PACKAGE_IntegratorXX: true
        //CMAKE_DISABLE_FIND_PACKAGE_IntegratorXX: true

  - project: gauxc
    use:
      added: "1.10"
      required: false
      required_note: "Allow using the GauXC density functional library for LinK (not DFT)."
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: wavefunction91
      name: GauXC
      commit: d9cdad3
    cmake:
      name: gauxc
      constraint: null
      target: gauxc::gauxc
      components: null
    #  gauxc_ENABLE_GPU
    #  zstandard for testing
    conda:
      channel: conda-forge
      name: gauxc
      constraint: null
      skip_win: true
      cmake:
        ENABLE_gauxc: true
        gauxc_DIR:
          unix: ${CONDA_PREFIX}/lib/cmake/gauxc
        //CMAKE_INSIST_FIND_PACKAGE_gauxc: true
        //CMAKE_DISABLE_FIND_PACKAGE_gauxc: true
      aux_build_names:
        - exchcxx
        - highfive

  - project: h5py
    use:
      added: "1.10"
      required: false
      required_note: optional for extra tests of GauXC interface
      buildable: false
      buildtime: false
      cms: false
      test_required: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: h5py
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."
      skip_win: true

  - project: qcmanybody
    use:
      added: "1.10"
      required: false
      required_note: "Allows BSSE treatments and MBE analyses. Optional for v1.12. Required for v1.10 & 1.11. Prior to v1.10, internal code was used."
      buildable: true
      buildtime: false
      buildtime_note: "buildtime for cmake checks; otherwise, runtime."
      cms: true
    repository:
      host: github
      account: MolSSI
      name: QCManyBody
      commit: v0.7.1
      githttps: true
    cmake:
      name: qcmanybody
      constraint: "ATLEAST 0.7.1"
      enable: "ENABLE_qcmanybody"
      target: null
    conda:
      channel: conda-forge
      name: qcmanybody
      constraint: ">=0.7.1"
      cmake:
        ENABLE_qcmanybody: true
        //CMAKE_INSIST_FIND_PACKAGE_qcmanybody: true
        //CMAKE_DISABLE_FIND_PACKAGE_qcmanybody: true
      cmake_note: "Primarily OTF runtime detected. With package present, CMake enabling only relevant for CTest."
      
  - project: openorbitaloptimizer
    use:
      added: "1.10"
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: SusiLehtola
      name: OpenOrbitalOptimizer
      commit: v0.3.0
    cmake:
      name: OpenOrbitalOptimizer
      constraint: "0.3"
      target: OpenOrbitalOptimizer::OpenOrbitalOptimizer
    conda:
      channel: conda-forge
      name: openorbitaloptimizer
      constraint: ">=0.3.0"
      aux_build_names:
        - armadillo
      skip_win: true
      skip_win_note: "OOO works on windows but not yet with Psi4."
      cmake:
        ENABLE_OpenOrbitalOptimizer: true
        OpenOrbitalOptimizer_DIR:
          unix: ${CONDA_PREFIX}/share/cmake/OpenOrbitalOptimizer
          win-64: ${CONDA_PREFIX}/Library/share/cmake/OpenOrbitalOptimizer
        //CMAKE_INSIST_FIND_PACKAGE_OpenOrbitalOptimizer: true
        //CMAKE_DISABLE_FIND_PACKAGE_OpenOrbitalOptimizer: true

  - project: pandas
    use:
      added: 1.11
      required: false
      required_note: optional for extra tests
      buildable: false
      buildtime: false
      cms: false
      test_required: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: pandas
      constraint: null
      cmake: null
      cmake_note: "Primarily OTF runtime detected."