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codedeps.yaml
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#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?
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}/${HOST}/sysroot\""
//CMAKE_C_FLAGS: null
AppleClang_osx-arm64:
CMAKE_C_COMPILER: "/usr/bin/clang"
//CMAKE_C_FLAGS: null
byo:
//CMAKE_C_COMPILER: null
//CMAKE_C_FLAGS: null
- project: cxx
use:
added: "1.0"
required: true
required_note: "Must support c++17 standard."
buildable: false
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: cxx-compiler
constraint: null
aux_build_names:
- //dpcpp_linux-64
cmake:
# {CMAKE_CXX_COMPILER_ID}_{Conda_platform}
GNU_linux-64:
CMAKE_CXX_COMPILER: "${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."
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:
dummy: dummy
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:
# name:
# constraint: ">=3.8"
# target:
# components:
conda:
channel: conda-forge
name: python
constraint: null
aux_build_names:
- pip
aux_build_names_note:
pip: "Package installer not strictly needed but needs to be tied to this python if used."
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: "<3.30.0"
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:
# name:
# constraint:
# target:
# components:
# 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 # v1.8.9 + 1 # TODO update
#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."
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: ">=0.6.0"
# target:
# components:
conda:
channel: conda-forge
name: dftd3-python
constraint: ">=1.0"
cmake:
CMAKE_PROGRAM_PATH: ${CONDA_PREFIX}/bin
cmake_note: "Primarily OTF runtime detected. With package present, CMake detection only relevant for CTest."
skip_win: true
skip_win_note: "Older versions available for Windows but not fully functional for v1.9."
- 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: 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
# TODO update now pygdma merged
- 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: 9d607d7 # v2.2.6-2-g9d607d7
#cmake:
# name: gdma
# constraint: 2.2.6
# target: gdma::gdma
# 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: "=*=24*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:
# 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: v0.6.2 # libefp itself 15cd7ce = v1.5.0 + 10
#cmake:
# name: pylibefp
# constraint: ">=0.6.2"
# target: pylibefp::core
# 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:
# name:
# constraint:
# target:
# components:
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:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name:
linux-64: llvm-openmp
osx-64: llvm-openmp
osx-arm64: llvm-openmp
win-64: intel-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: aa7d6a1
# cmake:
# ENABLE_v2rdm_casscf
# 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
# components: null
# 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:
# name:
# constraint:
# target:
# components:
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:
# name:
# constraint: ">=3.5"
# target:
# components:
conda:
channel: conda-forge
name: sphinx
constraint: "<8"
aux_build_names:
- sphinx-automodapi
- sphinx-autodoc-typehints
- sphinx-tabs
- autodoc-pydantic=1
- qcportal
aux_build_names_note:
qcportal: "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:
# name:
# constraint:
# target:
# components:
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."
required: false
buildable: false
buildtime: false
cms: true
repository:
host: github
account: grimme-lab
name: gcp
commit: v2.3.1
#cmake:
# name:
# constraint: ">=2.3.1"
# target:
# components:
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: 2.10.1
# target:
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: ${CONDA_PREFIX}/Library/share/cmake/pybind11
//CMAKE_INSIST_FIND_PACKAGE_pybind11: true
//CMAKE_DISABLE_FIND_PACKAGE_pybind11: true
- project: pytest
use:
added: 1.1
required: false
required_note: "Required for `psi4 --test` or `psi4.test()` ."
buildable: false
buildtime: false
cms: false
test_required: true
# cmake:
# constraint: ">=7.0.1"
conda:
channel: conda-forge
name: pytest
constraint: "<8"
aux_run_names:
- pytest-xdist
aux_run_names_note:
pytest-xdist: "Parallel runner not strictly needed but very handy."
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: nbsphinx
use:
added: 1.1
required: false
buildable: false
buildtime: true
cms: false
docs_required: false
docs_required_note: "Allows including the PsiAPI tutorial in the docs."
repository: false
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: nbsphinx
constraint: null
aux_build_names:
- ipykernel
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: numpy
use:
added: 1.1
required: true
buildable: false
buildtime_note: "buildtime for cmake checks; otherwise, runtime."
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: numpy
constraint: null
cmake: null
- project: simint
use:
added: 1.1
required: false
required_note: "Allows using use of SIMINT two-electron integral library."
buildable: true
buildtime: true
cms: true
repository:
host: url
url: http://www.bennyp.org/research/simint/download/simint-v0.7.tar.bz2
#cmake:
# name: simint
# constraint: 0.7
# target: simint::simint
# ENABLE_simint
components:
- "am${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: v0.7.1
#cmake:
# name:
# constraint: 0.6
# target: ambit::ambit
# components:
# 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: 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: 6.1.0
# constraint_note: "v6.1.0 required for HYB_MGGA_XC_R2SCAN0, etc."
# 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: 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:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: openfermionpsi4
constraint: null
skip_win: true
aux_run_names:
- openfermion=1
- pydantic=1
aux_run_names_note:
"openfermion=1": "Shouldn't need to specify but do for the pydantic transition."
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: qcelemental
use:
added: 1.3
required: true
buildable: true