Merge pull request #5227 from ye-luo/cleanup

Drop FindBoost module which is deprecated in CMake 3.30 and raise minimum version to 1.70.

CMakeLists.txt

@@ -701,8 +701,12 @@ endif(HDF5_FOUND)
 #-------------------------------------------------------------------
 #  set up libboost library, header only
 #-------------------------------------------------------------------
-set(Boost_NO_BOOST_CMAKE on)
-find_package(Boost 1.61.0 REQUIRED)
+if(CMAKE_VERSION VERSION_LESS 3.30.0)
+  set(Boost_NO_BOOST_CMAKE on)
+  find_package(Boost 1.61.0 REQUIRED)
+else()
+  find_package(Boost 1.70.0 CONFIG REQUIRED headers)
+endif()
 if(Boost_FOUND)
   target_compile_definitions(Boost::boost INTERFACE "HAVE_LIBBOOST")
   message(STATUS "Setting Boost_INCLUDE_DIRS=${Boost_INCLUDE_DIRS}")

README.md

@@ -49,7 +49,7 @@ P. Kent _et al._ J. Chem. Phys. **152** 174105 (2020), https://doi.org/10.1063/5
  * BLAS/LAPACK, numerical library. Use vendor and platform-optimized libraries.
  * LibXml2, XML parser, http://xmlsoft.org/
  * HDF5 v1.10.0 or later, portable I/O library, http://www.hdfgroup.org/HDF5/
- * BOOST v1.61.0 or newer, peer-reviewed portable C++ source libraries, http://www.boost.org
+ * BOOST v1.70.0 or newer, peer-reviewed portable C++ source libraries, http://www.boost.org
  * FFTW, FFT library, http://www.fftw.org/
  * MPI, parallel library. Optional, but a near requirement for production calculations.
  * Python3. Older versions are not supported as of January 2020.

docs/installation.rst

@@ -130,7 +130,7 @@ unsupported and untested by the developers although they may still work.
    performance at large scale requires parallel version :math:`>=` 1.10.
 
 -  BOOST, peer-reviewed portable C++ source libraries
-   (http://www.boost.org). Minimum version is 1.61.0.
+   (http://www.boost.org). Minimum version is 1.70.0 and only needs ``headers`` library.
 
 -  FFTW, FFT library (http://www.fftw.org/).
 

tests/test_automation/github-actions/ci/run_step_ornl-sulfur-2.sh

@@ -91,11 +91,11 @@ case "$1" in
       ;;
 
       *"V100-GCC11-MPI-CUDA"*)
-        echo "Configure for building with CUDA 12.1 and" \
-             "GCC11 system compiler" 
+        echo "Configure for building with CUDA and" \
+             "GCC11 system compiler"
 
-        echo "Set PATHs to cuda-12.1"
-        export PATH=/usr/local/cuda-12.1/bin:$PATH
+        echo "Set PATHs to CUDA"     
+        export PATH=/usr/local/cuda/bin:$PATH
 
         # Make current environment variables available to subsequent steps
         echo "PATH=$PATH" >> $GITHUB_ENV