Merge branch 'master' into kshitij/feature/qr_solve

Author: kshitij-05

.github/workflows/ci.yml

@@ -12,13 +12,13 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os : [ macos-latest, ubuntu-22.04 ]
+        os : [ macos-latest, ubuntu-24.04 ]
         build_type : [ Release, Debug ]
         task_backend: [ Pthreads, PaRSEC ]
         include:
-          - os: ubuntu-22.04
-            cc: /usr/bin/gcc-12
-            cxx: /usr/bin/g++-12
+          - os: ubuntu-24.04
+            cc: /usr/bin/gcc-14
+            cxx: /usr/bin/g++-14
           - os: macos-latest
             cc: clang
             cxx: clang++
@@ -31,17 +31,17 @@ jobs:
       CCACHE_COMPRESS : true
       CCACHE_COMPRESSLEVEL : 6
       OMPI_MCA_btl_vader_single_copy_mechanism : none
-      PARSEC_MCA_runtime_bind_threads : 0
+      PARSEC_MCA_bind_threads : 0
       BUILD_CONFIG : >
         -DMADNESS_TASK_BACKEND=${{ matrix.task_backend }}
         -DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
         -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
-        -DCMAKE_PREFIX_PATH="/usr/local/opt/bison;/usr/local/opt/scalapack"
+        -DCMAKE_PREFIX_PATH="/usr/local/opt/bison;/usr/local/opt/scalapack;/usr/local/opt/boost"
         -DTA_ASSERT_POLICY=TA_ASSERT_THROW
-        -DENABLE_SCALAPACK=ON
+        -DTA_SCALAPACK=ON
 
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
 
     - name: Host system info
       shell: bash
@@ -55,19 +55,28 @@ jobs:
         echo "MPIEXEC=/opt/homebrew/bin/mpiexec" >> $GITHUB_ENV
 
     - name: Install prerequisites Ubuntu packages
-      if: ${{ matrix.os == 'ubuntu-22.04' }}
+      if: ${{ matrix.os == 'ubuntu-24.04' }}
       run: |
         wget -O - https://apt.kitware.com/keys/kitware-archive-latest.asc 2>/dev/null | gpg --dearmor - | sudo tee /etc/apt/trusted.gpg.d/kitware.gpg >/dev/null
         sudo apt-add-repository "deb https://apt.kitware.com/ubuntu/ $(lsb_release -cs) main"
         sudo apt-get update
-        sudo apt-get -y install ninja-build g++-12 liblapack-dev libboost-dev libboost-serialization-dev libboost-random-dev libeigen3-dev openmpi-bin libopenmpi-dev libtbb-dev ccache flex bison libscalapack-mpi-dev cmake doxygen
+        sudo apt-get -y install ninja-build g++-14 liblapack-dev libboost-dev libboost-serialization-dev libboost-random-dev libeigen3-dev openmpi-bin libopenmpi-dev libtbb-dev ccache flex bison libscalapack-mpi-dev cmake doxygen
         sudo ln -s /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so /usr/lib/x86_64-linux-gnu/libscalapack.so
         echo "MPIEXEC=/usr/bin/mpiexec" >> $GITHUB_ENV
 
-    - name: Setup ccache
-      uses: hendrikmuhs/[email protected]
+    - name: Prepare ccache timestamp
+      id: ccache_cache_timestamp
+      shell: cmake -P {0}
+      run: |
+        string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC)
+        message("::set-output name=timestamp::${current_date}")
+    - name: Setup ccache cache files
+      uses: actions/cache@v4
       with:
-        key: ccache-${{ matrix.os }}-${{ matrix.build_type }}-${{ matrix.task_backend }}
+        path: ${{github.workspace}}/build/.ccache
+        key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }}
+        restore-keys: |
+          ${{ matrix.config.name }}-ccache-
 
     - name: "Configure build: ${{ env.BUILD_CONFIG }}"
       shell: bash

.gitlab-ci.yml

@@ -14,11 +14,11 @@ variables:
     TA_ASSERT_POLICY=TA_ASSERT_THROW
     TA_UT_CTEST_TIMEOUT=3000
     ${TA_PYTHON}
-    ${ENABLE_CUDA}
+    ${TA_CUDA}
     CUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
     ${BLA_VENDOR}
     ${BLA_THREADS}
-    ${ENABLE_SCALAPACK}
+    ${TA_SCALAPACK}
 
 before_script:
   # NB: if CMAKE_BUILD_PARALLEL_LEVEL is not set (i.e. using shared runner), use 1 to ensure we have enough memory
@@ -42,7 +42,7 @@ ubuntu:
   image: valeevgroup/${IMAGE}
   variables:
     TA_PYTHON : "TA_PYTHON=ON"
-    ENABLE_SCALAPACK : "ENABLE_SCALAPACK=OFF"
+    TA_SCALAPACK : "TA_SCALAPACK=OFF"
   script:
     - ./ci/.build-project
         --build ./build
@@ -69,7 +69,7 @@ ubuntu:
         CXX: [ g++ ]
         BUILD_TYPE : [ "RelWithDebInfo" ]
         TA_PYTHON : [ "TA_PYTHON=OFF" ]
-        ENABLE_CUDA : [ "ENABLE_CUDA=ON" ]
+        TA_CUDA : [ "TA_CUDA=ON" ]
         TA_TARGETS : [ "tiledarray examples-tiledarray check_serial-tiledarray" ]
         RUNNER_TAGS: [ cuda ]
 

CMakeLists.txt

@@ -24,7 +24,7 @@
 #  Jul 19, 2013
 #
 
-cmake_minimum_required (VERSION 3.15.0) # need list(PREPEND for toolchains
+cmake_minimum_required (VERSION 3.21.0) # for HIP/ROCm
 
 # Set TiledArray version =======================================================
 
@@ -117,20 +117,17 @@ set(MPI_CXX_SKIP_MPICXX TRUE CACHE BOOL "MPI_CXX_SKIP_MPICXX")
 option(ENABLE_MPI "Enable MPI" ON)
 add_feature_info(MPI ENABLE_MPI "Message-Passing Interface supports distributed-memory parallel programs")
 
-option(ENABLE_SCALAPACK "Enable ScaLAPACK Bindings in TiledArray" OFF)
-add_feature_info(ScaLAPACK ENABLE_SCALAPACK "ScaLAPACK provides distributed linear algebra")
+option(TA_SCALAPACK "Enable ScaLAPACK Bindings in TiledArray" OFF)
+add_feature_info(ScaLAPACK TA_SCALAPACK "ScaLAPACK provides distributed linear algebra")
 
-option(ENABLE_WFN91_LINALG_DISCOVERY_KIT "Use linear algebra discovery kit from github.com/wavefunction91 [recommended]" ON)
-add_feature_info(WFN91LinearAlgebraDiscoveryKit ENABLE_WFN91_LINALG_DISCOVERY_KIT "Linear algebra discovery kit from github.com/wavefunction91 supports many more corner cases than the default CMake modules and/or ICL's BLAS++/LAPACK++ modules")
+option(TA_LINALG_DISCOVERY_KIT "Use linear algebra discovery kit from github.com/wavefunction91 [recommended]" ON)
+add_feature_info(WFN91LinearAlgebraDiscoveryKit TA_LINALG_DISCOVERY_KIT "Linear algebra discovery kit from github.com/wavefunction91 supports many more corner cases than the default CMake modules and/or ICL's BLAS++/LAPACK++ modules")
 
-redefaultable_option(ENABLE_TBB "Enable use of TBB with MADNESS" OFF)
-add_feature_info(TBB ENABLE_TBB "Intel Thread-Building Blocks (TBB) supports programming shared-memory systems")
+option(TA_CUDA "Enables use of NVIDIA CUDA-supported hardware (such as NVIDIA GPUs) by TiledArray" OFF)
+add_feature_info(CUDA TA_CUDA "Use of NVIDIA CUDA-supported hardware by TiledArray")
 
-option(ENABLE_CUDA "Enable use of CUDA with TiledArray" OFF)
-add_feature_info(CUDA ENABLE_CUDA "NVIDIA CUDA support for GPU")
-
-option(ENABLE_HIP "Enable use of HIP with TiledArray" OFF)
-add_feature_info(HIP ENABLE_HIP "AMD HIP/ROCm support for GPU")
+option(TA_HIP "Enables use of AMD HIP-supported hardware (such as AMD GPUs) by TiledArray" OFF)
+add_feature_info(HIP TA_HIP "Use of AMD HIP-supported hardware by TiledArray")
 
 option(ENABLE_GPERFTOOLS "Enable linking with Gperftools" OFF)
 add_feature_info(GPERFTOOLS ENABLE_GPERFTOOLS "Google Performance Tools provide fast memory allocation and performance profiling")
@@ -147,6 +144,9 @@ add_feature_info(TENSOR_MEM_TRACE TA_TENSOR_MEM_TRACE "instrumented tracing of T
 option(TA_TENSOR_MEM_PROFILE "Turn on instrumented profiling of TA::Tensor memory use" ${TA_TENSOR_MEM_TRACE})
 add_feature_info(TENSOR_MEM_PROFILE TA_TENSOR_MEM_PROFILE "instrumented profiling of TA::Tensor memory use")
 
+option(TA_TENSOR_ASSERT_NO_MUTABLE_OPS_WHILE_SHARED "Turn on TA_ASSERT that no mutable operations occur on TA::{Tensor,Tile} objects that share data" OFF)
+add_feature_info(TENSOR_ASSERT_NO_MUTABLE_OPS_WHILE_SHARED TA_TENSOR_ASSERT_NO_MUTABLE_OPS_WHILE_SHARED "TA_ASSERT that no mutable operations occur on TA::{Tensor,Tile} objects that share data")
+
 option(TA_EXPERT "TiledArray Expert mode: disables automatically downloading or building dependencies" OFF)
 
 option(TA_SIGNED_1INDEX_TYPE "Enables the use of signed 1-index coordinate type (OFF in 1.0.0-alpha.2 and older)" ON)
@@ -261,17 +261,13 @@ vgkit_cmake_git_metadata()
 ##########################
 # Check compiler features
 ##########################
-# need C++17, insist on strict standard
-set(CMAKE_CXX_STANDARD 17 CACHE STRING "C++ ISO Standard version")
-if (NOT(CMAKE_CXX_STANDARD EQUAL 17 OR CMAKE_CXX_STANDARD EQUAL 20))
-  message(FATAL_ERROR "C++ 2017 ISO Standard or higher is required to compile TiledArray")
-endif()
-# C++20 is only configurable via compile features with cmake 3.12 and older
-if (CMAKE_CXX_STANDARD EQUAL 20 AND CMAKE_VERSION VERSION_LESS 3.12.0)
-    cmake_minimum_required (VERSION 3.12.0)
+# need C++20, insist on strict standard
+set(CMAKE_CXX_STANDARD 20 CACHE STRING "C++ ISO Standard version")
+if (CMAKE_CXX_STANDARD LESS 20)
+  message(FATAL_ERROR "C++ 2020 ISO Standard or higher is required to compile TiledArray")
 endif()
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
-set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL  "Whether to use extensions of C++  ISO Standard version")
+set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL  "Whether to use extensions of C++ ISO Standard version")
 # Check type support
 include(CheckTypeSize)
 check_type_size("long double" TILEDARRAY_HAS_LONG_DOUBLE LANGUAGE CXX)
@@ -311,10 +307,10 @@ endif(CCACHE)
 
 # required deps:
 # 1. derive runtime (CUDA/HIP/...) first since others may depend on it
-if(ENABLE_CUDA)
+if(TA_CUDA)
   include(external/cuda.cmake)
 endif()
-if(ENABLE_HIP)
+if(TA_HIP)
   include(external/hip.cmake)
 endif()
 include(${PROJECT_SOURCE_DIR}/cmake/modules/FindOrFetchRangeV3.cmake)
@@ -335,14 +331,14 @@ include(external/umpire.cmake)
 # - yes => Invoke first to configure the correct libraries config and run modules to find BLAS/LAPACK/ScaLAPACK(if needed)
 # - no  => BLAS/LAPACK will be discovered by BLAS++/LAPACK++ (loaded by BTAS) which use standard CMake modules or
 #          their custom modules; if needed, ScaLAPACK will be discovered by BLACS++
-if (ENABLE_WFN91_LINALG_DISCOVERY_KIT)
+if (TA_LINALG_DISCOVERY_KIT)
   include(FetchWfn91LinAlgModules)
   include(FindLinalg)
-endif(ENABLE_WFN91_LINALG_DISCOVERY_KIT)
+endif(TA_LINALG_DISCOVERY_KIT)
 # Boost is to be discovered by the top cmake project, and every (sub)project needs to make sure it has all of its targets
 include(external/boost.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/modules/FindOrFetchBTAS.cmake)
-if(ENABLE_SCALAPACK)
+if(TA_SCALAPACK)
   include(external/scalapackpp.cmake)
 endif()