optional fortran compiler, adjustable cmake config installation (#2946)

* optional fortran and modifiable cmakedir

* try to fix mac ecosys

* no long qcf jobs on mac

* add marker

* remove last qcf master cli snowflake

CMakeLists.txt

@@ -122,6 +122,7 @@ option(ENABLE_Libint1t "Enables Libint1 in special _t variety" OFF)
 # These options are relevant to pasture, expert only
 option(ENABLE_ccsort "Enables ccsort plugin installed from psi4pasture" OFF)
 option(ENABLE_transqt2 "Enables transqt2 plugin installed from psi4pasture" OFF)
+option(psi4_SKIP_ENABLE_Fortran "Suppress enabling Fortran language even when Fortran addons enabled. Use when only linking pre-built, not compiling addon code." OFF)
 
 # Append modules added to pasture as needed
 if(ENABLE_ccsort OR ENABLE_transqt2)
@@ -130,9 +131,13 @@ if(ENABLE_ccsort OR ENABLE_transqt2)
 endif()
 
 if(ENABLE_gdma OR ENABLE_dkh OR ENABLE_erd OR ENABLE_PCMSolver)
+ if(psi4_SKIP_ENABLE_Fortran)
+ message(STATUS "NOT Enabling Fortran")
+ else()
  enable_language(Fortran)
  set(Fortran_ENABLED ON) # communicate required languages with psi4-core
  message(STATUS "Enabling Fortran")
+ endif()
 endif()
 
 if(ENABLE_erd)
@@ -167,6 +172,9 @@ option_with_default(FC_SYMBOL "The type of Fortran name mangling" 2)
 option_with_default(BUILD_FPIC "Compile static libraries with position independent code" ON)
 option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed" lib)
 option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed" /)
+option_with_default(psi4_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/psi4)
+option_with_default(TargetLAPACK_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/TargetLAPACK)
+option_with_default(TargetHDF5_INSTALL_CMAKEDIR "Directory to which psi4 CMake config files installed." share/cmake/TargetHDF5)
 option_with_default(ENABLE_GENERIC "Enables mostly static linking of language libraries for shared library" OFF)
 option_with_default(CMAKE_INSTALL_MESSAGE "Specify verbosity of installation messages" LAZY)
 option_with_default(psi4_CXX_STANDARD "Specify C++ standard for core Psi4" 17)
@@ -262,6 +270,7 @@ ExternalProject_Add(psi4-core
  -DCMAKE_INSTALL_BINDIR=${CMAKE_INSTALL_BINDIR}
  -DCMAKE_INSTALL_DATADIR=${CMAKE_INSTALL_DATADIR}
  -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR}
+ -Dpsi4_INSTALL_CMAKEDIR=${psi4_INSTALL_CMAKEDIR}
  -DCMAKE_INSTALL_MESSAGE=${CMAKE_INSTALL_MESSAGE}
  -DPYMOD_INSTALL_LIBDIR=${PYMOD_INSTALL_LIBDIR}
  -DMAX_AM_ERI=${MAX_AM_ERI}

external/common/hdf5/CMakeLists.txt

@@ -24,7 +24,7 @@ if(ENABLE_ambit OR ENABLE_CheMPS2)
 
  include(CMakePackageConfigHelpers)
 
- set(CMAKECONFIG_INSTALL_DIR "share/cmake/${PN}")
+ set(CMAKECONFIG_INSTALL_DIR "${TargetHDF5_INSTALL_CMAKEDIR}")
  configure_package_config_file(${PN}Config.cmake.in
  "${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake"
  INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
@@ -47,7 +47,7 @@ if(ENABLE_ambit OR ENABLE_CheMPS2)
  ${CMAKE_COMMAND} "-DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}" -P "${PROJECT_BINARY_DIR}/cmake_install.cmake"
  COMMENT "Installing Psi4-detected HDF5")
 
- set(${PN}_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/${PN} CACHE PATH "path to externally detected ${PN}Config.cmake" FORCE)
+ set(${PN}_DIR ${STAGED_INSTALL_PREFIX}/${TargetHDF5_INSTALL_CMAKEDIR} CACHE PATH "path to externally detected ${PN}Config.cmake" FORCE)
 else()
  add_library(hdf5_external INTERFACE) # dummy
 endif()

external/common/lapack/CMakeLists.txt

@@ -63,7 +63,7 @@ install(TARGETS blas lapk lapack
 
 include(CMakePackageConfigHelpers)
 
-set(CMAKECONFIG_INSTALL_DIR "share/cmake/${PN}")
+set(CMAKECONFIG_INSTALL_DIR "${TargetLAPACK_INSTALL_CMAKEDIR}")
 configure_package_config_file(${PN}Config.cmake.in
  "${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake"
  INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
@@ -79,4 +79,4 @@ add_custom_target(lapack_external
  ${CMAKE_COMMAND} "-DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}" -P "${PROJECT_BINARY_DIR}/cmake_install.cmake"
  COMMENT "Installing Psi4-detected BLAS/LAPACK")
 
-set(${PN}_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/${PN} CACHE PATH "path to externally detected ${PN}Config.cmake" FORCE)
+set(${PN}_DIR ${STAGED_INSTALL_PREFIX}/${TargetLAPACK_INSTALL_CMAKEDIR} CACHE PATH "path to externally detected ${PN}Config.cmake" FORCE)

external/upstream/ambit/CMakeLists.txt

@@ -55,8 +55,8 @@ if(${ENABLE_ambit})
  -DLIBC_INTERJECT=${LIBC_INTERJECT}
  -DENABLE_TESTS=OFF
  -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
- -DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
- -DTargetHDF5_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetHDF5
+ -DTargetLAPACK_DIR=${TargetLAPACK_DIR}
+ -DTargetHDF5_DIR=${TargetHDF5_DIR}
  -Dpybind11_DIR=${pybind11_DIR}
  -DCMAKE_INSIST_FIND_PACKAGE_pybind11=ON
  -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}

external/upstream/chemps2/CMakeLists.txt

@@ -47,8 +47,8 @@ if(${ENABLE_CheMPS2})
  -DCMAKE_NM=${CMAKE_NM}
  -DENABLE_TESTS=OFF
  -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
- -DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
- -DTargetHDF5_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetHDF5
+ -DTargetLAPACK_DIR=${TargetLAPACK_DIR}
+ -DTargetHDF5_DIR=${TargetHDF5_DIR}
  -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
  -DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
  CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}

external/upstream/libefp/CMakeLists.txt

@@ -33,7 +33,7 @@ if(${ENABLE_libefp})
  -DFRAGLIB_UNDERSCORE_L=OFF
  -DFRAGLIB_DEEP=OFF
  -DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
- -DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
+ -DTargetLAPACK_DIR=${TargetLAPACK_DIR}
  -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
  -DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
  CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}

external/upstream/pylibefp/CMakeLists.txt

@@ -39,7 +39,7 @@ if(${ENABLE_libefp})
  -DPYTHON_EXECUTABLE=${Python_EXECUTABLE}
  -DPYTHON_INCLUDE_DIR=${Python_INCLUDE_DIRS}
  -DPYTHON_LIBRARY=${Python_LIBRARIES}
- -DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
+ -DTargetLAPACK_DIR=${TargetLAPACK_DIR}
  -Dlibefp_DIR=${libefp_DIR}
  -Dpybind11_DIR=${pybind11_DIR}
  -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}

psi4/CMakeLists.txt

@@ -33,8 +33,7 @@ if(${endianness})
 else()
  set(_endian_ext ".little")
 endif()
-# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share".
-set(CMAKECONFIG_INSTALL_DIR "share/cmake/psi4")
+set(CMAKECONFIG_INSTALL_DIR "${psi4_INSTALL_CMAKEDIR}")
 
 # <<< Marshal Dependencies & Add-ons >>>
 
@@ -400,7 +399,7 @@ install(FILES ${CMAKE_BINARY_DIR}/psi4PluginCache.cmake
  ${PSI4_ROOT}/cmake/custom_static_library.cmake
  ${PSI4_ROOT}/cmake/custom_cxxstandard.cmake
  ${PSI4_ROOT}/cmake/xhost.cmake
- DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+ DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKECONFIG_INSTALL_DIR})
 
  # <<< Export Config for Plugins >>>
 # Determine relative path from Psi4's include directory to PyBind11's
@@ -409,8 +408,8 @@ file(RELATIVE_PATH RELATIVE_PYBIND11_INCLUDE_DIR
  ${pybind11_INCLUDE_DIR})
 configure_package_config_file(
  psi4Config.cmake.in
- ${CMAKE_CURRENT_BINARY_DIR}/share/cmake/psi4/psi4Config.cmake
+ ${CMAKE_CURRENT_BINARY_DIR}/${psi4_INSTALL_CMAKEDIR}/psi4Config.cmake
  INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
-install(FILES ${CMAKE_CURRENT_BINARY_DIR}/share/cmake/psi4/psi4Config.cmake
- ${CMAKE_CURRENT_BINARY_DIR}/share/cmake/psi4/psi4ConfigVersion.cmake
- DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${psi4_INSTALL_CMAKEDIR}/psi4Config.cmake
+ ${CMAKE_CURRENT_BINARY_DIR}/${psi4_INSTALL_CMAKEDIR}/psi4ConfigVersion.cmake
+ DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKECONFIG_INSTALL_DIR})

pytest.ini

@@ -162,6 +162,7 @@ markers =
  v2rdm_casscf
  qcdb
  qcfractal: "tests using QCFractal software; skip if unavailable"
+ qcfractal_next: "tests using QCFractal software, next branch; skip if unavailable"
  qcportal: "tests using QCPortal software; skip if unavailable"
  psi4
 

tests/cbs-xtpl-energy/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("quick;cbs")
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 def test_cbs_xtpl_energy(distributed):
  setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/cbs-xtpl-wrapper/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("cbs")
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 def test_cbs_xtpl_wrapper(distributed):
  setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/ddd-deriv/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("findif;quick;smoke")
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 def test_ddd_deriv(distributed):
  setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/nbody-cp-gradient/test_input.py

@@ -3,7 +3,7 @@
 
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 @ctest_labeler("nbody;gradient")
 def test_nbody_cp_gradient(distributed):

tests/nbody-he-4b/test_input.py

@@ -3,7 +3,7 @@
 
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 @ctest_labeler("nbody;cart")
 def test_nbody_he_4b(distributed):

tests/nbody-multi-level/test_input.py

@@ -4,7 +4,7 @@
 @ctest_labeler("nbody;extern")
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 def test_nbody_multi_level(distributed):
  setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/nbody-vmfc-hessian/test_input.py

@@ -5,7 +5,7 @@
 
 @pytest.mark.parametrize("distributed", [
  pytest.param(False, id="internal"),
- pytest.param(True, id="snowflake", marks=using("qcfractal")),
+ pytest.param(True, id="snowflake", marks=using("qcfractal_next")),
 ])
 def test_nbody_vmfc_hessian(distributed):
  setenv = ["_PSI4_USE_QCF"] if distributed else None

tests/pytests/addons.py

@@ -26,6 +26,13 @@ def is_psi4_new_enough(version_feature_introduced):
  return parse_version(psi4.__version__) >= parse_version(version_feature_introduced)
 
 
+def is_qcfractal_new_enough(version_feature_introduced):
+ if not which_import('qcfractal', return_bool=True):
+ return False
+ import qcfractal
+ return parse_version(qcfractal.__version__) >= parse_version(version_feature_introduced)
+
+
 def is_nvidia_gpu_present():
  try:
  import GPUtil
@@ -81,6 +88,7 @@ def is_nvidia_gpu_present():
  "v2rdm_casscf": which_import("v2rdm_casscf", return_bool=True),
  "qcdb": False, # capabilities of in-psi and out-of-psi qcdb not aligned
  "qcfractal": which_import("qcfractal", return_bool=True),
+ "qcfractal_next": is_qcfractal_new_enough("0.49"),
  "qcportal": which_import("qcportal", return_bool=True),
  "bse": which_import("basis_set_exchange", return_bool=True),
 }