Merge branch 'master' into evaleev/feature/wfn91-linalg-discovery

.github/workflows/ci.yml

@@ -0,0 +1,58 @@
+name: TiledArray CI
+
+on: [push]
+
+env:
+  CMAKE_BUILD_PARALLEL_LEVEL : 2
+
+jobs:
+
+  MacOS-Build:
+
+    strategy:
+      fail-fast: false
+      matrix:
+        os : [ macos-latest ]
+        cxx : [ clang++, /usr/local/bin/g++-10 ]
+        build_type : [ Release, Debug ]
+        prerequisites : [ gcc@10 boost eigen open-mpi ]
+
+    name: "${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}"
+    runs-on: ${{ matrix.os }}
+    env:
+      CXX : ${{ matrix.cxx }}
+      BUILD_CONFIG : >
+        -DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
+        -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
+
+    steps:
+    - uses: actions/checkout@v2
+
+    - name: Host system info
+      shell: bash
+      run: cmake -P ${{github.workspace}}/ci/host_system_info.cmake
+
+    - name: Install ${{matrix.prerequisites}}
+      run: brew install ${{matrix.prerequisites}}
+
+    - name: "Configure build: ${{ env.BUILD_CONFIG }}"
+      shell: bash
+      run: |
+        set -x;
+        cmake -B${{github.workspace}}/build $BUILD_CONFIG
+
+    - name: Build
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      run: |
+        cmake --build . --target tiledarray
+        cmake --build . --target examples
+
+    - name: Test
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      #run: ctest -C $${{matrix.build_type}}
+      run: |
+        source ${{github.workspace}}/ci/openmpi.env
+        cmake --build . --target ta_test
+        cmake --build . --target check

.gitlab-ci.yml

@@ -7,35 +7,20 @@ default:
 
 variables:
   MAD_NUM_THREADS : 2
-  TA_CI_TARGETS : "tiledarray examples ta_test check"
-  TA_CI_CONFIG : >
-                 TA_BUILD_UNITTEST=TRUE
-                 CMAKE_BUILD_TYPE=${BUILD_TYPE}
-                 ${TA_PYTHON}
-                 ${ENABLE_CUDA}
-                 ${BLA_VENDOR}
-                 ${ENABLE_SCALAPACK}
+  TA_TARGETS : "tiledarray examples ta_test check"
+  TA_CONFIG : >
+    CMAKE_BUILD_TYPE=${BUILD_TYPE}
+    ${TA_PYTHON}
+    ${ENABLE_CUDA}
+    ${BLA_VENDOR}
+    ${ENABLE_SCALAPACK}
 
 before_script:
-  - echo 'localhost slots=2' > /etc/openmpi/openmpi-default-hostfile
+  # NB: below tag parsing is not robust
   - echo "CI_RUNNER_TAGS=$CI_RUNNER_TAGS"
-  # NB: tag parsing below is not robust
   - CMAKE_BUILD_PARALLEL_LEVEL=$(echo $CI_RUNNER_TAGS | sed -n 's/CMAKE_BUILD_PARALLEL_LEVEL=\([0-9]\+\).*/\1/p')
   - export CMAKE_BUILD_PARALLEL_LEVEL=${CMAKE_BUILD_PARALLEL_LEVEL:=1}
   - echo "CMAKE_BUILD_PARALLEL_LEVEL=$CMAKE_BUILD_PARALLEL_LEVEL"
-  - |-
-    if [[ "$BLA_VENDOR" == "BLA_VENDOR=Intel10"* ]]; then
-      # apt-get install -yq intel-mkl-core-c-2020.4-304
-      # source /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/bin/mklvars.sh intel64
-      make -C /home/ValeevGroup install/intel-mkl
-      source /opt/intel/mkl/bin/mklvars.sh intel64
-      echo "MKLROOT=$MKLROOT"
-    fi
-  - |-
-    if [[ "$ENABLE_CUDA" == "ENABLE_CUDA=ON" ]]; then
-      make -C /home/ValeevGroup install/cuda
-      export CUDACXX=/usr/local/cuda/bin/nvcc
-    fi
 
 ubuntu:
   stage: build
@@ -46,17 +31,23 @@ ubuntu:
     TA_PYTHON : "TA_PYTHON=ON"
     ENABLE_SCALAPACK : "ENABLE_SCALAPACK=OFF"
   script:
-    - mkdir build
-    - cd build
-    # !!! Unset env vars that may conflict with build, eg FindBLAS uses $ENV{BLA_VENDOR}
-    - unset BUILD_TYPE TA_PYTHON BLA_VENDOR ENABLE_SCALAPACK ENABLE_CUDA
-    - ../bin/gitlab-ci.sh ..
-        ${TA_CI_TARGETS}
-        ${TA_CI_CONFIG}
+    - ./ci/.build-project
+        --build ./build
+        --metrics ./build/metrics.txt
+        ${TA_CONFIG}
+        ${TA_TARGETS}
         MPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
         blacs_LIBRARIES=scalapack-openmpi
         scalapack_LIBRARIES=scalapack-openmpi
         #lapack_LIBRARIES=lapack
+  artifacts:
+    paths:
+    - build/metrics.txt
+    - build/CMakeCache.txt
+    - build/CMakeFiles/CMakeOutput.log
+    - build/CMakeFiles/CMakeError.log
+    reports:
+      metrics: build/metrics.txt
   parallel:
     matrix:
       - IMAGE : [ "ubuntu:18.04", "ubuntu:20.04" ]
@@ -73,4 +64,4 @@ ubuntu:
         CXX: [ g++ ]
         BUILD_TYPE : [ "Release", "Debug" ]
         ENABLE_CUDA : [ "ENABLE_CUDA=ON" ]
-        TA_CI_TARGETS : [ "tiledarray examples" ]
+        TA_TARGETS : [ "tiledarray examples" ]

.pre-commit-config.yaml

@@ -40,4 +40,3 @@ repos:
                 files: \.(c|cc|cxx|cpp|h|hpp|hxx)$
                 entry: clang-format -i
                 args: [--style=file]
-                additional_dependencies: [clang-format]

CMakeLists.txt

@@ -125,7 +125,7 @@ if((ENABLE_GPERFTOOLS OR ENABLE_TCMALLOC_MINIMAL) AND CMAKE_SYSTEM_NAME MATCHES
   set(ENABLE_LIBUNWIND ON)
   add_feature_info(Libunwind ENABLE_LIBUNWIND "Libunwind provides stack unwinding")
 endif()
-option(TA_BUILD_UNITTEST "Causes building TiledArray unit tests" OFF)
+option(TA_BUILD_UNITTEST "Causes building TiledArray unit tests" ON)
 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)
@@ -256,28 +256,17 @@ include(CheckTypeSize)
 check_type_size("long double" TILEDARRAY_HAS_LONG_DOUBLE LANGUAGE CXX)
 check_type_size("long long" TILEDARRAY_HAS_LONG_LONG LANGUAGE CXX)
 
-##########################
-# convert string values of TA_ERROR to numerical values expected by TA_DEFAULT_ERROR
-##########################
-set (TA_DEFAULT_ERROR 3)  # default is to abort so that it works with or without NDEBUG
-                          # assert when CMAKE_BUILD_TYPE is Debug or RelWithDebInfo
-string(TOUPPER "${CMAKE_BUILD_TYPE}" uppercase_CMAKE_BUILD_TYPE)
-if (CMAKE_BUILD_TYPE AND uppercase_CMAKE_BUILD_TYPE MATCHES "^(DEBUG|RELWITHDEBINFO)$")
-  set (TA_DEFAULT_ERROR 2)
-endif()
+# TA_ASSERT
+set (TA_ASSERT_POLICY TA_ASSERT_THROW CACHE STRING "")
+set_property(
+  CACHE TA_ASSERT_POLICY PROPERTY
+  STRINGS TA_ASSERT_THROW TA_ASSERT_ABORT TA_ASSERT_IGNORE)
+
 # if building unit tests default to throw to be able to test TA_ASSERT statements
-if (TA_BUILD_UNITTEST)
-  set (TA_DEFAULT_ERROR 1)
-endif(TA_BUILD_UNITTEST)
-
-if (TA_ERROR STREQUAL none)
-  set (TA_DEFAULT_ERROR 0)
-elseif (TA_ERROR STREQUAL throw)
-  set (TA_DEFAULT_ERROR 1)
-elseif (TA_ERROR STREQUAL assert)
-  set (TA_DEFAULT_ERROR 2)
-elseif (TA_ERROR STREQUAL abort)
-  set (TA_DEFAULT_ERROR 3)
+if (NOT (TA_ASSERT_POLICY STREQUAL TA_ASSERT_THROW))
+  if (TA_BUILD_UNITTEST)
+    message(FATAL_ERROR "TA_ASSERT_POLICY=${TA_ASSERT_POLICY} requires TA_BUILD_UNITTEST=OFF")
+  endif(TA_BUILD_UNITTEST)
 endif()
 
 ##########################

INSTALL.md

@@ -40,9 +40,9 @@ Both methods are supported. However, for most users we _strongly_ recommend to b
   - Boost.Container: header-only
   - Boost.Test: header-only or (optionally) as a compiled library, *only used for unit testing*
   - Boost.Range: header-only, *only used for unit testing*
-- [BTAS](https://github.com/ValeevGroup/BTAS), tag 784911dc65c5aec04c1f4c9a70a750bba563b173 . If usable BTAS installation is not found, TiledArray will download and compile
+- [BTAS](https://github.com/ValeevGroup/BTAS), tag bbb11894802d7e2f89182a2e7fce9aed1078f851 . If usable BTAS installation is not found, TiledArray will download and compile
   BTAS from source. *This is the recommended way to compile BTAS for all users*.
-  - [MADNESS](https://github.com/m-a-d-n-e-s-s/madness), tag b22ee85059e6ccc9a6e803ba0550652ece8d9df1 .
+  - [MADNESS](https://github.com/m-a-d-n-e-s-s/madness), tag a3f3dce8c9d81262cf9fd7b29f97fcdafc7372a5 .
   Only the MADworld runtime and BLAS/LAPACK C API component of MADNESS is used by TiledArray.
   If usable MADNESS installation is not found, TiledArray will download and compile
   MADNESS from source. *This is the recommended way to compile MADNESS for all users*.
@@ -135,7 +135,6 @@ $ cmake -D CMAKE_INSTALL_PREFIX=/path/to/install/tiledarray \
 ```
 $ cmake -D CMAKE_INSTALL_PREFIX=/path/to/install/tiledarray \
         -D CMAKE_BUILD_TYPE=Debug \
-        -D TA_BUILD_UNITTEST=ON \
         -D BOOST_ROOT=/path/to/boost \
         -D CMAKE_PREFIX_PATH=/path/to/dependency;/path/to/another/dependency \
         $TILEDARRAY_SOURCE_DIR
@@ -349,7 +348,8 @@ support may be added.
 ## Expert configure options:
 
 * `TA_EXPERT` -- Set to `ON` to disable automatic installation of prerequisites. Useful for experts, hence the name. [Default=OFF].
-* `TA_ERROR` -- Set to `none` to disable `TA_ASSERT` assertions, `throw` to cause `TA_ASSERT` assertions to throw, `abort` to cause `TA_ASSERT` assertions to abort, or `assert` to cause `TA_ASSERT` assertions to use C++ assert. The default is `throw` if `TA_BUILD_UNITTEST` is set, else is `assert` if `CMAKE_BUILD_TYPE` is `Debug` or `RelWithDebInfo`, else is `abort`.
+* `TA_ASSERT_POLICY` -- Set to `TA_ASSERT_IGNORE` to disable `TA_ASSERT` assertions, `TA_ASSERT_THROW` to cause `TA_ASSERT` assertions to throw, `TA_ASSERT_ABORT` to cause `TA_ASSERT` assertions to abort. The default is `TA_ASSERT_THROW`.
+* `TA_BUILD_UNITTEST` -- Set of `OFF` to disable building unit tests. The default is `ON`.
 * `TA_TRACE_TASKS` -- Set to `ON` to enable tracing of MADNESS tasks using custom task tracer. Note that standard profilers/tracers are generally useless (except in the trivial cases) with MADWorld-based programs since the submission context of tasks is not captured by standard tracing tools; this makes it impossible in a nontrivial program to attribute tasks to source code. WARNING: task tracing his will greatly increase the memory requirements. [Default=OFF].
 * `TA_ENABLE_RANGEV3` -- Set to `ON` to find or fetch the Range-V3 library and enable additional tests of TA components with constructs anticipated to be supported in the future. [Default=OFF].
 * `TA_SIGNED_1INDEX_TYPE` -- Set to `OFF` to use unsigned 1-index coordinate type (default for TiledArray 1.0.0-alpha.2 and older). The default is `ON`, which enables the use of negative indices in coordinates.

README.md

@@ -49,9 +49,9 @@ int main(int argc, char** argv) {
   // Construct a 2D tiled range structure that defines
   // the tiling of an array. Each dimension contains
   // 10 tiles.
-  TA::TiledRange trange = 
-      { { 0, 10, 20, 30, 40, 50, 60, 70, 80, 90, 100 },
-        { 0, 10, 20, 30, 40, 50, 60, 70, 80, 90, 100 } };
+    auto trange = TA::TiledRange{
+      TA::TiledRange1{0, 10, 20, 30, 40, 50, 60, 70, 80, 90, 100},
+      TA::TiledRange1{0, 10, 20, 30, 40, 50, 60, 70, 80, 90, 100}};
   
   // Construct and fill the argument arrays with data
   TA::TArrayD A(world, trange);

bin/build-linux.sh

@@ -96,7 +96,6 @@ if [ "$BUILD_TYPE" = "Debug" ]; then
     -DCMAKE_PREFIX_PATH="${INSTALL_PREFIX}/madness;${INSTALL_PREFIX}/eigen3;${INSTALL_PREFIX}/boost" \
     -DPYTHON_EXECUTABLE="${PYTHON_EXECUTABLE}" \
     -DTA_PYTHON="${TA_PYTHON}" \
-    -DTA_BUILD_UNITTEST=ON \
     -DENABLE_SCALAPACK=ON
 
 else
@@ -126,7 +125,6 @@ else
     -DCMAKE_PREFIX_PATH="${INSTALL_PREFIX}/eigen3;${INSTALL_PREFIX}/boost" \
     -DPYTHON_EXECUTABLE="${PYTHON_EXECUTABLE}" \
     -DTA_PYTHON="${TA_PYTHON}" \
-    -DTA_BUILD_UNITTEST=ON \
     -DENABLE_SCALAPACK=ON
 
 fi

bin/docker-build.sh

@@ -35,7 +35,7 @@ RUN apt-get update && apt-get install -y python3 ninja-build liblapacke-dev libl
 RUN CMAKE_URL="https://cmake.org/files/v${CMAKE_VERSION%.[0-9]}/cmake-${CMAKE_VERSION}-Linux-x86_64.tar.gz" && wget --no-check-certificate -O - \$CMAKE_URL | tar --strip-components=1 -xz -C /usr/local
 ENV CMAKE=/usr/local/bin/cmake
 # 3. download and build TiledArray
-RUN cd /usr/local/src && git clone --depth=1 https://github.com/ValeevGroup/tiledarray.git && cd /usr/local/src/tiledarray && mkdir build && cd build && \$CMAKE .. -G Ninja -DCMAKE_CXX_COMPILER=clang++-8 -DCMAKE_C_COMPILER=clang-8 -DTA_BUILD_UNITTEST=ON -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=RelWithDebInfo && \$CMAKE --build . --target tiledarray && \$CMAKE --build . --target check && $CMAKE --build . --target examples && \$CMAKE --build . --target install
+RUN cd /usr/local/src && git clone --depth=1 https://github.com/ValeevGroup/tiledarray.git && cd /usr/local/src/tiledarray && mkdir build && cd build && \$CMAKE .. -G Ninja -DCMAKE_CXX_COMPILER=clang++-8 -DCMAKE_C_COMPILER=clang-8 -DCMAKE_INSTALL_PREFIX=/usr/local -DCMAKE_BUILD_TYPE=RelWithDebInfo && \$CMAKE --build . --target tiledarray && \$CMAKE --build . --target check && $CMAKE --build . --target examples && \$CMAKE --build . --target install
 
 # Clean up APT when done.
 RUN apt-get clean && rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/*