cmake modernization to 1.2.x

[loriab]

Description

CMake and Windows and OSX arm64 modernization for the 1.2.x branch. Recommend forward-porting to master bevore the 1.3.1 release.

How Has This Been Tested?

• works for conda-forge recipe conda-forge packaging #202

Todos

• Developer Interest

Most of this is a standard checklist. there's pcm specialities at the end.

• update old files

  • copy over xhost.cmake that has new compilers. import it instead of one-liner. adapt if C, not CXX. no such file
  • expand safeguards to new build types, RelWithDebInfo, and MinSizeRel
  • update cmake min version to 3.16
  • replace SameMajorVersion with now-available SameMinorVersion if appropriate
  • remove any ${PN} in main project CMake as they tend to get clobbered in/after find_package
  • any new project-specific options, prepend in project-case, like ambit_ENABLE_PYTHON. does not apply to e.g., BUILD_TESTING, BUILD_SHARED_LIBS none that I see

• Python

  • if still on old NumPy/pb11 Py detection, switch to approx. find_package(Python 3.7 COMPONENTS Interpreter Development NumPy REQUIRED)
  • update any set(Python_ADDITIONAL_VERSIONS none
  • update cmake_minimum_required(VERSION 3.16) for Py detection
  • update any PYTHON_EXECUTABLE to Python_EXECUTABLE
  • remove any old FindPythonLibsNew.cmake none
  • if any pybind11, check that find_package(Python) before find_package(pybind11) no pb11
  • if any pybind11 target, remove PREFIX/SUFFIX from properties no pb11
  • psi4: update the call in external/

• editable config.cmake location

  • add option(<project>_INSTALL_CMAKEDIR) to make Config.cmake location editable with variable, incl any subprojects like TargetLAPACK.
    • Initially I didn't do this, but CMAKECONFIG_INSTALL_DIR wasn't editable, so may as well.
  • recipe: specify in bld.bat as -D <project>_INSTALL_CMAKEDIR="Library\share\cmake\<project>" ^ if CMAKE_INSTALL_PREFIX="%PREFIX%" no need since it was LIBRARY_PREFIX in recipe for Win
  • psi4: add the call in external/ (CMAKE_ARGS and <project>_DIR and any TargetLAPACK, etc.)

• modernize target install/export

  • for install(TARGETS), use full runtime/arch/lib DESTINATIONs so Windows can work
  • for install(TARGETS), consider a descriptive EXPORT so not repeating targets filename
  • for install(EXPORT), use descriptive EXPORT and lang or type names to Targets files

• make properties target-centered, particularly for FetchContent usage. target and find_package(<package>) should provide same info.

  • define export_properties variable and append it to all base targets (e.g., static and shared always-built libs)
  • set the version on the target. use casing like in the config file, probaly project(CheMPS2) --> CheMPS2_VERSION
    • I'd really like to get version attached to the target for FetchContent consumption, but b/c computed at config-time, I think it's impossible. Might work with a function call. Not done.
  • set all other properties that were project-specific vars in the config (like Libint_MAX_AM_ERI) on the target
    • did PCMSolver_PYMOD
  • check through find_package() that targets are fully loaded (--log-level verbose and extra stuff in Config.cmake can help)
  • define aliases matching imported targets, add_library(ambit::ambit ALIAS ambit-shared). Favor shared if both can be built together.
  • rename any CMAKE_SOURCE_DIR/CMAKE_BINARY_DIR to PROJECT_SOURCE_DIR/PROJECT_BINARY_DIR
  • check fetch_content works

• modernize <project>Config.cmake.in

  • kill off all PN with something like set(amb ambit) # NameSpace. PN gets overwritten a lot, so let's specialize it.
  • remove find_header, find_file, find_library find_exe reminicent of Find<project>.cmake rather than <project>Config.cmake
  • read find_project variables off target, rather than setting from file_header/lib/exe results
  • ~if any Find files installed, add list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR}) ~ none
  • check components with check_required_components(<project>) (probably already present)
  • NEVER load exported <project>Targets.cmake before all components confirmed found and all dependencies confirmed found
  • run a find_project(<project>) to check that vars match target (same as 4th bullet prev. section)

• check that all dependencies are handled (sometimes outsourced to psi4, like BLAS for dkh)

  • add TargetLAPACK if using BLAS/LAPACK none
  • copy over new FindTargetLAPACK, FindTargetHDF5 as needed. modify if only use BLAS none
  • install the Find files with the Config none
  • in config file, add any find_dependency that we were leaving for psi4 before still just zlib

• handling lib and pylib as separate projects

  • MOSTLY DELETED SINCE PCMSOLVER PY ISN'T INTF
  • CHOOSING YES, do have a PCMSolver_PYMOD variable attached to the target and Config
  • details on separate pylib
    • for installation positioning, use PYMOD_INSTALL_LIBDIR if var already exists b/c in psi orbit. otherwise emulate libint (LIBINT2_INSTALL_PYMODDIR) or libxc (PYLIBXC_INSTALL_PYMODDIR)
      • used existing PYMOD_INSTALL_LIBDIR but added prefix / to match other psi-like projects

• particular for this project: pcmsolver

  • as mentioned above, PYMOD_INSTALL_LIBDIR defaults to /python (slash added) to match other projects
  • boost and eigen detection are a little chattier to facilitate detecting pre-built.
    • boost doesn't tidy up after itself on Windows.
    • hid FindEigen since it was interfering with modern installations
  • promote run_pcm to an exported target (so I could test the c-f package) with install, alias, export, etc.
  • modernized some Py syntax in getkw.py, pcmparser.py, pyparsing.py
  • added enormous 3rd-party-licensing file to satisfy c-f packaging requirements. Looks like I standardized versioner.py license back to psi-like in the process, but I don't really care -- change it back if you wish.
  • expanded c++11 flags testing to Windows format
  • includes v1211 #193 (except the tmpnam bit removed b/c I can't trigger the bug it fixed) (closes v1211 #193)
  • includes Fix CMake to work with FetchContent #196
  • note that this branch through b32d5e1 is what got merged from Add PCMSolver conda-forge/staged-recipes#22286 into the big squashed patch at https://github.com/conda-forge/pcmsolver-split-feedstock . This, this works for Linux, Mac, and Windows. The big patch can get removed if you mint a v1.2.4 or when this PR presumably gets incorporated into v1.3.1 -- I've no preferences as to which.
  • catch header needed a patch for osx arm64

• User-Facing for Release Notes

Types of changes

• Bug fix (non-breaking change which fixes an issue)
• New feature (non-breaking change which adds functionality)
• Breaking change (fix or feature that would cause existing functionality to change)

Status

• Ready to go
• Cherry-pick to latest release branch