Adding psi4 and dkh

recipes/dkh/bld.bat

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+@ECHO ON
+
+set "CC=gcc.exe"
+set "FC=gfortran.exe"
+
+cmake %CMAKE_ARGS% ^
+      -G "MinGW Makefiles" ^
+      -S %SRC_DIR% ^
+      -B build ^
+      -D CMAKE_INSTALL_PREFIX="%LIBRARY_PREFIX%" ^
+      -D CMAKE_BUILD_TYPE=Release ^
+      -D CMAKE_C_FLAGS="%CFLAGS%" ^
+      -D CMAKE_Fortran_FLAGS="%FFLAGS%" ^
+      -D CMAKE_INSTALL_LIBDIR="lib" ^
+      -D CMAKE_INSTALL_INCLUDEDIR="include" ^
+      -D CMAKE_INSTALL_BINDIR="bin" ^
+      -D CMAKE_INSTALL_DATADIR="share" ^
+      -D BUILD_SHARED_LIBS=ON ^
+      -D CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS=ON ^
+      -D CMAKE_GNUtoMS=ON ^
+      -D ENABLE_OPENMP=OFF ^
+      -D ENABLE_XHOST=OFF
+if errorlevel 1 exit 1
+
+cmake --build build ^
+      --config Release ^
+      --target install ^
+      -- -j %CPU_COUNT%
+if errorlevel 1 exit 1
+
+:: no independent tests

recipes/dkh/build.sh

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+
+${BUILD_PREFIX}/bin/cmake ${CMAKE_ARGS} \
+    -S ${SRC_DIR} \
+    -B build \
+    -G "Ninja" \
+    -D CMAKE_INSTALL_PREFIX=${PREFIX} \
+    -D CMAKE_BUILD_TYPE=Release \
+    -D CMAKE_C_COMPILER=${CC} \
+    -D CMAKE_C_FLAGS="${CFLAGS}" \
+    -D CMAKE_Fortran_COMPILER=${FC} \
+    -D CMAKE_Fortran_FLAGS="${FFLAGS}" \
+    -D CMAKE_INSTALL_LIBDIR=lib \
+    -D BUILD_SHARED_LIBS=ON \
+    -D LAPACK_LIBRARIES="${PREFIX}/lib/libblas${SHLIB_EXT}" \
+    -D ENABLE_OPENMP=OFF \
+    -D ENABLE_XHOST=OFF
+
+cmake --build build --target install -j${CPU_COUNT}
+
+# no independent tests

recipes/dkh/conda_build_config.yaml

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+channel_sources:
+  - conda-forge/label/libint_dev,conda-forge
+
+# Note: this file serves no purpose but to suppress:
+#   f'Detected different channel_sources in the recipes: {channel_urls} vs. {new_channel_urls}. Consider submitting them in separate PRs'
+#  file will be deleted when dkh in its own feedstock

recipes/dkh/meta.yaml

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+{% set name = "dkh" %}
+{% set version = "1.2" %}
+{% set sha256 = "37a31ce3fe211b62793db6a569c39142bbce37b8b418ca243c41db4329c1711a" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/psi4/{{ name|lower }}/archive/319b320.tar.gz
+  sha256: {{ sha256 }}
+
+build:
+  number: 0
+  run_exports:
+    - {{ pin_subpackage('dkh', max_pin='x.x') }}
+
+requirements:
+  build:
+    - {{ compiler('c') }}              # [unix]
+    - {{ compiler('fortran') }}        # [unix]
+    - {{ compiler('m2w64_c') }}        # [win]
+    - {{ compiler('m2w64_fortran') }}  # [win]
+    - cmake
+    - ninja
+  host:
+    - libblas
+  run:
+    # I'm surprised the m2w64 compilers run_exports aren't imposing this: https://github.com/conda-forge/toolchain-feedstock/blob/main/recipe/meta.yaml#L15
+    - m2w64-gcc-libgfortran            # [win]
+
+test:
+  requires:
+    - m2w64-binutils                                            # [win]   # provides objdump.exe
+  commands:
+    - ls -l $PREFIX/lib                                         # [unix]
+    - ls -l $PREFIX/share/cmake/dkh                             # [unix]
+    - dir %PREFIX%\\Library\\lib                                # [win]
+    - dir %PREFIX%\\Library\\share\\cmake\\dkh                  # [win]
+    # Verify library
+    - test -f $PREFIX/lib/libdkh$SHLIB_EXT                      # [unix]
+    - test ! -f $PREFIX/lib/libdkh.a                            # [unix]
+    - if not exist %PREFIX%\\Library\\lib\\libdkh.dll.a exit 1  # [win]
+    - if not exist %PREFIX%\\Library\\lib\\libdkh.lib exit 1    # [win]
+    - if not exist %PREFIX%\\Library\\bin\\libdkh.dll exit 1    # [win]
+    - if exist %PREFIX%\\Library\\lib\\libdkh.a exit 1          # [win]
+    # Verify accessories
+    - test -e $PREFIX/include/DKH/DKH_MANGLE.h                  # [unix]
+    - test -e $PREFIX/share/cmake/dkh/dkhConfig.cmake           # [unix]
+    - if not exist %PREFIX%\\Library\\include\\DKH\\DKH_MANGLE.h exit 1  # [win]
+    - if not exist %PREFIX%\\Library\\share\\cmake\\dkh\\dkhConfig.cmake exit 1  # [win]
+    # Inspect linkage
+    - ldd -v $PREFIX/lib/libdkh$SHLIB_EXT                       # [linux and build_platform == target_platform]
+    - otool -L $PREFIX/lib/libdkh$SHLIB_EXT                     # [osx]
+    - objdump.exe -p %PREFIX%\\Library\\bin\\libdkh.dll | findstr /i "dll"  # [win]
+
+about:
+  home: http://www.reiher.ethz.ch/software/dkh-x2c.html
+  dev_url: https://github.com/psi4/dkh
+  license: LGPL-3.0-only
+  license_url: https://opensource.org/license/lgpl-3-0/
+  license_file:
+    - COPYING
+    - COPYING.LESSER
+  license_family: LGPL
+  summary: "Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction"
+
+extra:
+  recipe-maintainers:
+    - loriab
+    - jturney

recipes/psi4/bld.bat

@@ -0,0 +1,68 @@
+
+echo __version_long = '%PSI4_PRETEND_VERSIONLONG%' > psi4\metadata.py
+
+cmake %CMAKE_ARGS% ^
+  -G "Ninja" ^
+  -S %SRC_DIR% ^
+  -B build ^
+  -D CMAKE_BUILD_TYPE=Release ^
+  -D CMAKE_INSTALL_PREFIX="%PREFIX%" ^
+  -D CMAKE_C_COMPILER=clang-cl ^
+  -D CMAKE_C_FLAGS="%CFLAGS%" ^
+  -D CMAKE_CXX_COMPILER=clang-cl ^
+  -D CMAKE_CXX_FLAGS="%CXXFLAGS%" ^
+  -D CMAKE_INSTALL_LIBDIR="Library\lib" ^
+  -D CMAKE_INSTALL_INCLUDEDIR="Library\include" ^
+  -D CMAKE_INSTALL_BINDIR="Scripts" ^
+  -D CMAKE_INSTALL_DATADIR="Library\share" ^
+  -D PYMOD_INSTALL_LIBDIR="/../../Lib/site-packages" ^
+  -D psi4_INSTALL_CMAKEDIR="Library\share\cmake\psi4" ^
+  -D TargetLAPACK_INSTALL_CMAKEDIR="Library\share\cmake\TargetLAPACK" ^
+  -D TargetHDF5_INSTALL_CMAKEDIR="Library\share\cmake\TargetHDF5" ^
+  -D Python_EXECUTABLE="%PYTHON%" ^
+  -D LAPACK_LIBRARIES="%PREFIX%\\Library\\lib\\mkl_rt.lib" ^
+  -D OpenMP_LIBRARY_DIRS="%SRC_DIR%\\external_src\\conda\\win\\2019.1" ^
+  -D BUILD_SHARED_LIBS=OFF ^
+  -D ENABLE_OPENMP=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON ^
+  -D MAX_AM_ERI=5 ^
+  -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_pybind11=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_qcelemental=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_qcengine=ON ^
+  -D psi4_SKIP_ENABLE_Fortran=ON ^
+  -D ENABLE_dkh=ON ^
+  -D CMAKE_INSIST_FIND_PACKAGE_dkh=ON ^
+  -D ENABLE_XHOST=OFF ^
+  -D CMAKE_VERBOSE_MAKEFILE=OFF ^
+  -D CMAKE_PREFIX_PATH="%LIBRARY_PREFIX%"
+if errorlevel 1 exit 1
+
+cmake --build build ^
+      --config Release ^
+      --target install ^
+      -- -j %CPU_COUNT%
+if errorlevel 1 exit 1
+
+:: pytest in conda testing stage
+
+
+:: Relocate python module to expected location (if positioning through PYMOD_INSTALL_LIBDIR="/" and CMAKE_INSTALL_BINDIR="Library\bin")
+::copy /y "%PREFIX%\Library\bin\psi4" "%PREFIX%\Scripts"
+::if errorlevel 1 exit 1
+:: xcopy /f /i /s /y "%PREFIX%\Library\lib\psi4" "%SP_DIR%\psi4"
+:: if errorlevel 1 exit 1
+:: del /S /Q "%PREFIX%\Library\lib\psi4"
+:: if errorlevel 1 exit 1
+
+:: Probe linking - only available with m2w64-binutils package - add dep in meta.yaml or defer to test stage
+:: objdump.exe -p %PREFIX%\Lib\site-packages\psi4\core.*.pyd | findstr /i "dll"
+:: objdump.exe -p %PREFIX%\Library\bin\mkl_rt.*.dll | findstr /i "dll"
+
+:: Probe import libraries
+:: echo Intel
+:: lib /list %SRC_DIR%\external_src\conda\win\2019.1\libiomp5md.lib
+:: echo LLVM
+:: lib /list "C:/Program Files (x86)/Microsoft Visual Studio/2019/Enterprise/VC/Tools/Llvm/x64/lib/libiomp5md.lib"
+:: echo end

recipes/psi4/build.sh

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+if [ "$(uname)" == "Darwin" ]; then
+    ARCH_ARGS=""
+
+    # c-f-provided CMAKE_ARGS handles CMAKE_OSX_DEPLOYMENT_TARGET, CMAKE_OSX_SYSROOT
+fi
+if [ "$(uname)" == "Linux" ]; then
+    ARCH_ARGS=""
+
+    # c-f/staged-recipes on Linux is inside a non-psi4 git repo, messing up psi4's version computation.
+    #   The "staged-recipes" skip pattern now in psi4 may need readjusting for feedstock. Diagnostics below.
+    git rev-parse --is-inside-work-tree
+    git rev-parse --show-toplevel
+fi
+
+echo '__version_long = '"'$PSI4_PRETEND_VERSIONLONG'" > psi4/metadata.py
+
+# Note: bizarrely, Linux (but not Mac) using `-G Ninja` hangs on [205/1223] at
+#   c-f/staged-recipes Azure CI --- thus the fallback to GNU Make.
+
+${BUILD_PREFIX}/bin/cmake ${CMAKE_ARGS} ${ARCH_ARGS} \
+  -S ${SRC_DIR} \
+  -B build \
+  -D CMAKE_INSTALL_PREFIX=${PREFIX} \
+  -D CMAKE_BUILD_TYPE=Release \
+  -D CMAKE_C_COMPILER=${CC} \
+  -D CMAKE_CXX_COMPILER=${CXX} \
+  -D CMAKE_C_FLAGS="${CFLAGS}" \
+  -D CMAKE_CXX_FLAGS="${CXXFLAGS}" \
+  -D CMAKE_Fortran_COMPILER=${FC} \
+  -D CMAKE_Fortran_FLAGS="${FFLAGS}" \
+  -D CMAKE_INSTALL_LIBDIR=lib \
+  -D PYMOD_INSTALL_LIBDIR="/python${PY_VER}/site-packages" \
+  -D Python_EXECUTABLE=${PYTHON} \
+  -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON \
+  -D MAX_AM_ERI=5 \
+  -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON \
+  -D CMAKE_INSIST_FIND_PACKAGE_pybind11=ON \
+  -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON \
+  -D CMAKE_INSIST_FIND_PACKAGE_qcelemental=ON \
+  -D CMAKE_INSIST_FIND_PACKAGE_qcengine=ON \
+  -D psi4_SKIP_ENABLE_Fortran=ON \
+  -D ENABLE_dkh=ON \
+  -D CMAKE_INSIST_FIND_PACKAGE_dkh=ON \
+  -D ENABLE_OPENMP=ON \
+  -D ENABLE_XHOST=OFF \
+  -D ENABLE_GENERIC=OFF \
+  -D LAPACK_LIBRARIES="${PREFIX}/lib/libmkl_rt${SHLIB_EXT}" \
+  -D CMAKE_VERBOSE_MAKEFILE=OFF \
+  -D CMAKE_PREFIX_PATH="${PREFIX}"
+
+# addons when ready for c-f
+#  -D ENABLE_ambit=ON \
+#  -D CMAKE_INSIST_FIND_PACKAGE_ambit=ON \
+#  -D ENABLE_CheMPS2=ON \
+#  -D CMAKE_INSIST_FIND_PACKAGE_CheMPS2=ON \
+#  -D ENABLE_ecpint=ON \
+#  -D CMAKE_INSIST_FIND_PACKAGE_ecpint=ON \
+#  -D ENABLE_gdma=ON \
+#  -D CMAKE_INSIST_FIND_PACKAGE_gdma=ON \
+#  -D ENABLE_PCMSolver=ON \
+#  -D CMAKE_INSIST_FIND_PACKAGE_PCMSolver=ON \
+#  -D ENABLE_simint=ON \
+#  -D SIMINT_VECTOR=sse \
+#  -D CMAKE_INSIST_FIND_PACKAGE_simint=ON \
+
+cmake --build build --target install -j${CPU_COUNT}
+
+# pytest in conda testing stage

recipes/psi4/conda_build_config.yaml

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+channel_sources:
+  - conda-forge/label/libint_dev,conda-forge
+channel_targets:
+  - conda-forge psi4_dev
+mkl:
+  - 2022.1.0  # [win]
+dftd4:
+  # provides b97-3c parameters
+  - 3.5.0
+libint:
+  # provides rt-switchable ordering (src) and derivative integrals (build)
+  - 2.7.3dev1
+pylibefp:
+  # 0.6.3 can detect py311
+  - 0.6.2
+geometric:
+  # new API
+  - "1.0"
+pymdi:
+  # breaking API change
+  - "1.2"