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codedeps.yaml
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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: null
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 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: ">=0.6.0"
# target:
# components:
conda:
channel: conda-forge
name: dftd3-python
constraint: null
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
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: "=*=*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."
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)."
aux_build_names:
- //psi4/label/testing::libint2
- libboost-headers
- eigen
aux_build_names_note:
"//psi4/label/testing::libint2": "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: null
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 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: ">=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: v2.10.1
#cmake:
# name: pybind11 # detect Python before pybind11
# constraint: 2.10.1
# target:
conda:
channel: conda-forge
name: pybind11
constraint: ">=2.10.*"
constraint_note: "Particularly for docs until FixedSize typing percolates upstream."
cmake:
pybind11_DIR:
unix: ${CONDA_PREFIX}/share/cmake/pybind11
win-64: ${CONDA_PREFIX}/Library/share/cmake/pybind11
//CMAKE_INSIST_FIND_PACKAGE_pybind11: true
//CMAKE_DISABLE_FIND_PACKAGE_pybind11: true
- project: pytest
use:
added: 1.1
required: false
required_note: "Required for `psi4 --test` or `psi4.test()` ."
buildable: false
buildtime: false
cms: false
test_required: true
# cmake:
# constraint: ">=7.0.1"
conda:
channel: conda-forge
name: pytest
constraint: null
aux_run_names:
- pytest-xdist
aux_run_names_note:
pytest-xdist: "Parallel runner not strictly needed but very handy."
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: nbsphinx
use:
added: 1.1
required: false
buildable: false
buildtime: true
cms: false
docs_required: false
docs_required_note: "Allows including the PsiAPI tutorial in the docs."
repository: false
#cmake:
# name:
# constraint:
# target:
# components:
conda:
channel: conda-forge
name: nbsphinx
constraint: null
aux_build_names:
- ipykernel
cmake: null
cmake_note: "Primarily OTF runtime detected."
- project: numpy
use:
added: 1.1
required: true
buildable: false
buildtime_note: "buildtime for cmake checks; otherwise, runtime."
buildtime: true
cms: false
repository: null
cmake: null
conda:
channel: conda-forge
name: numpy
constraint: null
cmake: null
- project: simint
use:
added: 1.1
required: false
required_note: "Allows using use of SIMINT two-electron integral library."
buildable: true
buildtime: true
cms: true
repository:
host: url
url: http://www.bennyp.org/research/simint/download/simint-v0.7.tar.bz2
#cmake:
# name: simint
# constraint: 0.7
# target: simint::simint
# ENABLE_simint
components:
- "am${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: 6.2.2
#cmake:
# name: Libxc
# constraint: 6.0.0
# 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
buildtime: true
buildtime_note: "buildtime for cmake checks; otherwise, runtime."
cms: true