psi4_deps.yaml

#docstring:
#  - dummy:                          # Item name required. <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.
#      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                     # Field required. The conda package name. Use minimal required package (e.g., libxc-c (C intf) rather than libxc (C & Fortran intf)).
#        constraint: !!str               # Field required. Version of ????. Field may be `null` if most recent (for minimum) and any run_export (for maximum) settings will do.
#        transitive_run_names:  !!set
#        transitive_build_names:  !!set

data:

# add in alphabetical order (ignoring "lib")
# 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: adcc
    use:
      added: 1.4
      required: false
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: adc-connect
      name: adcc
      commit: v0.15.13
    cmake:
      name: adcc
      constraint: ATLEAST 0.15.13
#      target:
#      components:
    conda:
      channel: conda-forge
      name: adcc
      constraint: ">=0.15.16"

  - 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
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: jturney
      name: ambit
      commit: bda0f02  # recent for c-f
#      commit: 733c529  # current master
#    cmake:
#      name:
#      constraint: 0.6
#      target: ambit::ambit
#      components:
    conda: null
      #channel: conda-forge
      #name:
      #constraint:

  - project: brianqc
    use:
      added: 1.4
      required: false
      buildable: false
      buildtime: true
      cms: true
    repository: null
#      host: 
#      account: 
#      name: 
#      commit: 
#    cmake:
#      name:
#      constraint: "1.1"
#      target: BrianQC::static_wrapper
#    required: 
#    buildtime: 
    conda: null

  - project: bse
    use:
      added: 1.8
      required: false
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: MolSSI-BSE
      name: basis_set_exchange
      commit: v0.9
#    cmake:
#      name:
#      constraint: ATLEAST 0.9.0
#    required: false
#    buildtime: false
    conda:
      channel: conda-forge
      name: basis_set_exchange
      constraint: null

  - project: chemps2
    use:
      added: "1.0"  # external at 1.1
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: SebWouters
      name: CheMPS2
      commit: d8ac508  # v1.8.9 + 1  # TODO update
#    cmake:
#      name: CheMPS2
#      constraint: 1.8.7
#      target: CheMPS2::chemps2
#    required: false
#    buildtime: true
    conda: null
      #channel: conda-forge
      #name:
      #constraint: 

  - project: cppe
    use:
      added: 1.4
      required: false
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: maxscheurer
      name: cppe
      commit: v0.3.1
#    cmake:
#      name: cppe
#      constraint: ATLEAST 0.3.1
#      target:
    conda:
      channel: conda-forge
      name: cppe
      name_note: "Equivalent to psi4::pycppe ."
      constraint: ">=0.3.1"

  - project: ddx
    use:
      added: 1.7
      required: false
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: ddsolvation
      name: ddX
      commit: v0.4.3  # TODO update
#      commit: v0.3.0
#    cmake:
#      name:
#      constraint: ATLEAST 0.3.0
#      target:
#      components:
    conda:
      channel: conda-forge
      name: pyddx
      constraint: ">=0.4.3"
      constraint_note: "v0.4.3 las LBP correct correction."

  - 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 still supported as of 1.8."
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: dftd3
      name: simple-dftd3
      commit: v0.7.0  # TODO not in psi src
#    cmake:
#      name:
#      constraint: 
#      target:
#      components:
    conda:
      channel: conda-forge
      name: dftd3-python
      constraint: ">=0.6.0"

  - 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: v3.5.0  # TODO will be needed for scan
#    cmake:
#      name:
#      constraint: 
#      target:
#      components:
    conda:
      channel: conda-forge
      name: dftd4-python
      name_note: "Equivalent to psi4::dftd4 . toml needed for qcengine/dftd4-python interface."
      constraint: ">=3.3.0"
      transitive_run_names:
        - toml

  - project: dkh
    use:
      added: "1.0"  # external at 1.1
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: psi4
      name: dkh
      commit: 3ba0128
#      commit: v1.2
#    cmake:
#      name: dkh
#      constraint: 1.2
#      target: dkh::dkh
    conda:
      channel: conda-forge
      name: dkh
      constraint: ">=1.2"

  - project: ecpint
    use:
      added: 1.6
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: robashaw
      name: libecpint
      commit: v1.0.7  # TODO needs PR
#    cmake:
#      name: ecpint
#      constraint: 1.0.7
#      target: ECPINT::ecpint
    conda:
      channel: conda-forge
      name: libecpint
      constraint: ">=1.0.7"

  - project: libefp
    use:
      added: "1.0"  # external at 1.1
      added_note: "Switched to Py intf through pylibefp at 1.3."
      required: false
      buildable: true
      buildtime: false
      cms: true
    repository:
      host: github
      account: loriab
      name: pylibefp
      commit: v0.6.1  # libefp itself 15cd7ce = v1.5.0 + 10
#    cmake:
#      name: pylibefp
#      constraint: 0.6.1
#      target: pylibefp::core
      #components: shallow
    conda:
      channel: conda-forge
      name: pylibefp
      constraint: "==0.6.2"

  - project: erd
    use:
      added: "1.0"  # external at 1.1
      deprecated: 1.2
    repository: null
    cmake: null
    conda: null

  - project: gau2grid
    use:
      added: 1.2
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: dgasmith
      name: gau2grid
      commit: v2.0.7
#    cmake:
#      name: gau2grid
#      constraint: 2.0
#      target: gau2grid::gg
    conda:
      channel: conda-forge
      name: gau2grid
      constraint: ">=2.0.7"

  - project: gcp
    use:
      added: 1.1
      added_note: "Switched from classic gcp exe to mctc-gcp exe (from gcp-correction) at 1.7. Classic still supported as of 1.8."
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: grimme-lab
      name: gcp
      commit: v2.3.1
#    cmake:
#      name:
#      constraint: 
#      target:
#      components:
    conda:
      channel: conda-forge
      name: gcp-correction
      constraint: ">=2.3.1"

  - project: gdma
    use:
      added: "1.0"  # external at 1.1
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: psi4
      name: gdma
      commit: 9d607d7  # v2.2.6-2-g9d607d7
#    cmake:
#      name: gdma
#      constraint: 2.2.6
#      target: gdma::gdma
    conda: null
      #channel: conda-forge
      #name:
      #constraint: 

  - 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:
#      name:
#      constraint: 
#      target:
#      components:
    conda:
      channel: conda-forge
      name: geometric
      constraint: ">=1.0"
      constraint_note: "v1.0 has new API."

#  - pylibefp ==0.6.2                                 # 0.6.2 provides windows arch
#    # - dftd4-python >=3.5.0                         # 3.5.0 provides b97-3c parameters
#  - adcc >=0.15.16                                   # 0.15.16 has transition moment corrections

  - project: libint
    use:
      added: "1.0"
      added_note: "Switched from Libint1 to C++11 intf of Libint2 at 1.4."
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: evaleev
      #account: loriab  # TODO using evaleev for license but commit only at loriab
      name: libint
      commit: 0eca57e 
#    cmake:
#      name: Libint2
#      constraint: 
#      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/label/libint_dev
      name: libint
      constraint: "==2.7.3dev1"
      constraint_note: "v2.7.3dev1 provides rt-switchable ordering (src) and derivative integrals (build)."
      transitive_build_names:
        - boost-cpp
        - eigen

  - project: mdi
    use:
      added: 1.4
      required: false
      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
    conda:
      channel: conda-forge
      name: pymdi
      constraint: ">=1.2"
      constraint_note: "v1.2 has breaking API change."

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

  - project: mrcc
    use:
      added: "1.0"
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository: null
#      host: github
#      account: 
#      name: 
#      commit: 
#    cmake:
#      name:
#      constraint: 
#      target:
#      components:
    conda: null

  - 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  # TODO update
    #cmake:
    #  name:
    #  constraint: 
    #  target:
    #  components:
    conda:
      channel: conda-forge
      name: openfermionpsi4
      constraint: null

  - 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: 0.2.1
#    cmake:
#      name: optking
#      constraint: ATLEAST 0.2.1
#      target:
#      components:
    conda:
      channel: conda-forge
      name: optking
      constraint: ">=0.2.1"

  - project: pcmsolver
    use:
      added: "1.0"  # external at 1.1
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: github
      account: loriab
      name: pcmsolver
      commit: v1211  # TODO update in PR
#    cmake:
#      name: PCMSolver
#      constraint: 1.2.1
#      target: PCMSolver::pcm
    conda:
      channel: conda-forge
      name: pcmsolver
      constraint: "1.2.3"

  - project: pybind11
    use:
      added: 1.1  # previously, boost-python
      required: true
      buildable: true
      buildtime: true
      cms: false
    repository:
      host: github
      account: pybind
      name: pybind11
      commit: v2.10.1
#    cmake:
#      name: pybind11  # detect Python before pybind11
#      constraint: 2.10.1
#      target:
    conda:
      channel: conda-forge
      name: pybind11
        #- pybind11-abi
      constraint: ">=2.10.*"

  - project: pytest
    use:
      added: 1.1
      required: false
      required_note: "Required for `psi4 --test` or `psi4.test()` ."
      buildable: false
      buildtime: false
      cms: false
    conda:
      channel: conda-forge
      name: pytest
      constraint: ">=7.0.1"

  - 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: v0.25.1
#    cmake:
#      name:
#      constraint: ATLEAST 0.24.0
#      target:
#      components:
    conda:
      channel: conda-forge
      name: qcelemental
      constraint: ""
      transitive_run_names:
        - msgpack-python
        - networkx

  - 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: v0.26.0
#    cmake:
#      name: qcengine
#      constraint: ATLEAST 0.26.0
#      target:
    conda:
      channel: conda-forge
      name: qcengine
      constraint: ""

  - project: qcfractal
    use:
      added: 1.6
      required: false
      buildable: false
      buildtime: false
      cms: true
    repository:
      host: github
      account: MolSSI
      name: QCFractal
      commit: next  # TODO branch
    cmake: null
    conda:
      channel: qcarchive/label/next
      name: qcfractal
      name_note: "postgresql is easiest way to use a QCFractal Snowflake, but it's not necessary if you supply your own database."
      constraint: ">=0.50b10"
      transitive_run_names:
        - postgresql

  - project: simint
    use:
      added: 1.1
      required: false
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: url
      url: http://www.bennyp.org/research/simint/download/simint-v0.7.tar.bz2
#    cmake:
#      name: simint
#      constraint: 0.7
#      target: simint::simint
      components:
        - "am${MAX_AM_ERI}"
        - der0
    conda: null
      #channel: conda-forge
      #name:
      #constraint: 

  - project: libxc
    use:
      added: 1.2
      required: true
      buildable: true
      buildtime: true
      cms: true
    repository:
      host: gitlab
      account: libxc
      name: libxc
      commit: 6.1.0  # TODO update
#    cmake:
#      name: Libxc
#      constraint: 5.1.2  # two calls: catch v5, v6
#      target: Libxc::xc
      components:
        - C
    conda:
      channel: conda-forge
      name: libxc-c
      constraint: null


#  - project: dummy
#    use:
#      added:
#      required: 
#      buildable:
#      buildtime: 
#      cms: 
#    repository:
#      host: github
#      account: 
#      name: 
#      commit: 
#    cmake:
#      name:
#      constraint: 
#      target:
#      components:
#    conda:
#      channel: conda-forge
#      name:
#      constraint: 

  - project: cxx
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: cxx-compiler
      constraint: 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

  - 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

  - project: cmake
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: cmake
      constraint: ">=3.15"

  - 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

  - project: lapack
    use:
      added: "1.0"
      required: true
      buildable: false
      buildtime: true
      cms: false
    repository: null
    cmake: null
    conda:
      channel: conda-forge
      name: mkl-devel
      name_run: "libblas=*=*mkl"
      constraint: null


#  - libblas=*=*mkl
#  - python=3.10
#    # build
#  - boost-cpp
#  - cmake
#  - c-compiler
#  - cxx-compiler
#  - eigen
#  - fortran-compiler
#  - llvm-openmp
#  - mkl-devel
#  - ninja
#  - numpy
#    # qc req'd
#    # qc opt'l
#    # runtime
#  - mkl
#  - scipy
#  - memory_profiler
#  - tomli
#  - pytest
#  - pytest-xdist
#  - pip
#  - pip:
#      - git+https://github.com/i-pi/i-pi.git@master-py3


# buildtime    "ipi": which_import("ipi", return_bool=True),
# buildtime    "cfour": psi4_which("xcfour", 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: libtensorlight
#- project: fockci
#- project: resp
#- project: snsmp2
#- project: v2rdm_casscf