merged master into bspline

.github/workflows/cmake.yml

@@ -33,12 +33,15 @@ jobs:
       CTEST_OUTPUT_ON_FAILURE : 1
       BUILD_CONFIG : >
         -G Ninja
+        -DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
+        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install
         -DCMAKE_PREFIX_PATH=/usr/local/opt/bison
         -DBUILD_SHARED_LIBS=OFF
         -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
         -DBUILD_TESTING=ON
         -DMADNESS_ENABLE_CEREAL=ON
         -DMADNESS_BUILD_MADWORLD_ONLY=${{ matrix.task_backend != 'Threads' }}
+        -DMADNESS_BUILD_LIBRARIES_ONLY=${{ matrix.build_type != 'Debug' }}
 
     steps:
     - uses: actions/checkout@v2
@@ -66,7 +69,7 @@ jobs:
     - name: Install prerequisite MacOS packages
       if: ${{ matrix.os == 'macos-latest' }}
       run: |
-        brew install ninja gcc@10 boost eigen open-mpi bison ccache
+        brew install ninja boost eigen open-mpi bison ccache
         if [ "X${{ matrix.task_backend }}" = "XLegacyTBB" ]; then
           brew install tbb@2020
           echo "TBBROOT=/usr/local/opt/tbb@2020" >> $GITHUB_ENV
@@ -129,3 +132,22 @@ jobs:
       working-directory: ${{github.workspace}}/build
       shell: bash
       run: cmake --build . --target check-short-madness
+
+    - name: Install
+      if: matrix.build_type != 'Debug'
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      run: cmake --build . --target install
+
+    - name: Test Install Tree
+      if: matrix.build_type != 'Debug'
+      working-directory: ${{github.workspace}}/build
+      shell: bash
+      run: |
+        cmake -S $GITHUB_WORKSPACE/doc/tutorial -B test_install -DCMAKE_PREFIX_PATH=${{github.workspace}}/install
+        cmake --build test_install
+        test_install/test_runtime
+        # if built more than just MADWorld run the HF test
+        if [ "X${{ matrix.task_backend }}" = "XThreads" ]; then
+           test_install/simple_hf
+        fi

CMakeLists.txt

@@ -1,9 +1,14 @@
-cmake_minimum_required (VERSION 3.11.0)
+cmake_minimum_required (VERSION 3.12.0)  # for FindPython
 
 if(NOT CMAKE_BUILD_TYPE)
   set(CMAKE_BUILD_TYPE Release)
 endif()
 
+## I know this is obnoxious but I don't know any other way to keep
+## things clean.  Make the build verbose so that people see the warning
+## messages and fix the issues --- some of them are real
+#set(CMAKE_VERBOSE_MAKEFILE ON CACHE BOOL "ON")
+
 # safety net for dev workflow: accidental install will not affect FindOrFetch*
 if (NOT DEFINED CACHE{CMAKE_FIND_NO_INSTALL_PREFIX})
   set(CMAKE_FIND_NO_INSTALL_PREFIX ON CACHE BOOL "Whether find_* commands will search CMAKE_INSTALL_PREFIX and CMAKE_STAGING_PREFIX; see https://cmake.org/cmake/help/latest/variable/CMAKE_FIND_NO_INSTALL_PREFIX.html#variable:CMAKE_FIND_NO_INSTALL_PREFIX")
@@ -66,24 +71,26 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Whether to use extensions of C++ ISO St
 add_options(CXX ALL_BUILDS ${CMAKE_CXX${CMAKE_CXX_STANDARD}_STANDARD_COMPILE_OPTION})
 
 # Set install paths ============================================================
-
-set(MADNESS_INSTALL_BINDIR "bin" 
-    CACHE PATH "MADNESS binary install directory")
-set(MADNESS_INSTALL_INCLUDEDIR "include" 
+include(GNUInstallDirs)
+set(MADNESS_INSTALL_BINDIR "${CMAKE_INSTALL_BINDIR}"
+    CACHE PATH "MADNESS BIN install directory")
+set(MADNESS_INSTALL_INCLUDEDIR "${CMAKE_INSTALL_INCLUDEDIR}"
     CACHE PATH "MADNESS INCLUDE install directory")
-set(MADNESS_INSTALL_LIBDIR "lib"
+set(MADNESS_INSTALL_LIBDIR "${CMAKE_INSTALL_LIBDIR}"
     CACHE PATH "MADNESS LIB install directory")
-set(MADNESS_INSTALL_DATADIR "share/madness/${MADNESS_VERSION}/data"
+set(MADNESS_INSTALL_DATADIR "${CMAKE_INSTALL_DATAROOTDIR}/madness/${MADNESS_VERSION}/data"
     CACHE PATH "MADNESS DATA install directory")
-# TODO this matches Automake value, should be adjusted to the convention: share/madness/${MADNESS_VERSION}/doc
-set(MADNESS_INSTALL_DOCDIR "share/doc/madness"
+set(MADNESS_INSTALL_DOCDIR "${CMAKE_INSTALL_DATAROOTDIR}/madness/${MADNESS_VERSION}/doc"
     CACHE PATH "MADNESS DOC install directory")
-set(MADNESS_INSTALL_CMAKEDIR "lib/cmake/madness"
+set(MADNESS_INSTALL_CMAKEDIR "${CMAKE_INSTALL_LIBDIR}/cmake/madness"
     CACHE PATH "MADNESS CMAKE install directory")
 
 # Build options  ==============================================================
 
-redefaultable_option(MADNESS_BUILD_MADWORLD_ONLY "Build only MADWorld runtime (excluding BLAS/LAPACK interfaces)" OFF)
+redefaultable_option(MADNESS_BUILD_LIBRARIES_ONLY "Build only MADNESS libraries" OFF)
+if (NOT MADNESS_BUILD_LIBRARIES_ONLY)
+  redefaultable_option(MADNESS_BUILD_MADWORLD_ONLY "Build only MADWorld runtime (excluding BLAS/LAPACK interfaces)" OFF)
+endif()
 redefaultable_option(MADNESS_ENABLE_CEREAL "Support use of Cereal archives as backends for MADNESS serialization" OFF)
 
 # Enable optional libraries ====================================================
@@ -107,8 +114,23 @@ option(ENABLE_LIBUNWIND
 option(ENABLE_PAPI "Enables use of PAPI" OFF)
 option(ENABLE_LIBXC "Enables use of the libxc library of density functionals" ON)
 option(ENABLE_PCM "Enables use of the polarizable continuum model library" ON)
+option(ENABLE_INTEGRATORXX "Enables use of the IntegratorXX for building DFT quadrature grids" ON)
 
-####### preferred task backend
+set(CMAKE_REQUIRED_LIBRARIES ${LAPACK_LIBRARIES})
+check_cxx_source_compiles(
+    "
+    namespace madness {
+      template <typename T>
+      void mTxmq(long dimi, long dimj, long dimk,
+		 T* __restrict__ c, const T* a, const T* b, long ldb=-1);
+
+      template <>
+      void mTxmq(long dimi, long dimj, long dimk, double* __restrict__ c, const  double* a, const double* b, long ldb);
+    }
+    int main() { double a[1], b[1], c[1]; madness::mTxmq(1,1,1,c,a,b,1); return 0; }
+    " HAVE_MTXMQ)
+
+  ####### preferred task backend
 set(MADNESS_TASK_VALID_BACKENDS Pthreads TBB PaRSEC)
 set(MADNESS_TASK_BACKEND Pthreads CACHE STRING "The backend to use for dispatching tasks")
 set_property(CACHE MADNESS_TASK_BACKEND PROPERTY STRINGS ${MADNESS_TASK_VALID_BACKENDS})
@@ -226,8 +248,7 @@ add_feature_info(DQ_PREBUF ENABLE_DQ_PREBUF
 set(MADNESS_DQ_USE_PREBUF ${ENABLE_DQ_PREBUF} CACHE BOOL
     "Enables thread-local buffer for task aggregation to reduce lock contention")
 
-set(MADNESS_DQ_PREBUF_SIZE 20 CACHE STRING "Numberof entries in the thread-pool prebuffer for task aggregation to reduce lock contention")
-#set(MADNESS_DQ_PREBUF_SZ ${MADNESS_DQ_PREBUF_SIZE} CACHE STRING "Numberof entries in the thread-pool prebuffer for task aggregation to reduce lock contention")
+set(MADNESS_DQ_PREBUF_SIZE 20 CACHE STRING "Number of entries in the thread-pool prebuffer for task aggregation to reduce lock contention")
 
 option(ENABLE_BSEND_ACKS 
     "Use MPI Send instead of MPI Bsend for huge message acknowledgements" ON)
@@ -247,6 +268,12 @@ add_feature_info(TASK_DEBUG_TRACE ENABLE_TASK_DEBUG_TRACE "supports debug trace
 set(MADNESS_TASK_DEBUG_TRACE ${ENABLE_TASK_DEBUG_TRACE} CACHE BOOL
         "Enable task debug tracing.")
 
+option(ENABLE_WORLDOBJECT_FUTURE_TRACE
+        "Enable tracing of futures assicuated with WorldObjects." OFF)
+add_feature_info(WORLDOBJECT_FUTURE_TRACE ENABLE_WORLDOBJECT_FUTURE_TRACE "supports tracing of futures associated with WorldObjects")
+set(MADNESS_WORLDOBJECT_FUTURE_TRACE ${ENABLE_WORLDOBJECT_FUTURE_TRACE} CACHE BOOL
+        "Enable tracing of futures assicuated with WorldObjects.")
+
 set(FORTRAN_INTEGER_SIZE 4 CACHE STRING "The fortran integer size (4 or 8 bytes) used for BLAS and LAPACK function calls")
 if(NOT (FORTRAN_INTEGER_SIZE EQUAL 4 OR FORTRAN_INTEGER_SIZE EQUAL 8))
   message(FATAL_ERROR "Incorrect fortran integer size '${FORTRAN_INTEGER_SIZE}'\n"
@@ -351,7 +378,7 @@ if (NOT DEFINED MADNESS_CONFIGURATION_DATE)
   set(MADNESS_CONFIGURATION_DATE "${madness_configuration_date}" CACHE INTERNAL "")
 endif (NOT DEFINED MADNESS_CONFIGURATION_DATE)
 
-set(MAD_BIND_DEFAULT "-1 -1 -1" CACHE STRING "The default binding for threads")
+set(MAD_BIND_DEFAULT "OFF" CACHE STRING "The default binding for threads")
 
 # Check if the target platform is CRAY XE
 check_cxx_source_compiles(
@@ -640,11 +667,12 @@ include(external/gperftools.cmake)
 include(external/tbb.cmake)
 include(external/parsec.cmake)
 include(external/boost.cmake)
-if (NOT MADNESS_BUILD_MADWORLD_ONLY)
+if (NOT MADNESS_BUILD_MADWORLD_ONLY OR MADNESS_BUILD_LIBRARIES_ONLY)
   include(external/lapack.cmake)
   include(external/libxc.cmake)
   include(external/pcm.cmake)
-endif (NOT MADNESS_BUILD_MADWORLD_ONLY)
+  include(external/integratorxx.cmake)
+endif ()
 
 if (DEFINED ELEMENTAL_TAG)
   include(external/elemental.cmake)
@@ -656,7 +684,7 @@ endif (DEFINED ELEMENTAL_TAG)
 add_custom_target(everything)
 add_dependencies(everything madness)
 
-if(NOT MADNESS_BUILD_MADWORLD_ONLY AND LAPACK_FOUND)
+if(NOT (MADNESS_BUILD_MADWORLD_ONLY OR MADNESS_BUILD_LIBRARIES_ONLY) AND LAPACK_FOUND)
 	add_custom_target_subproject(madness numerical-examples)
 	add_custom_target_subproject(madness applications)
 endif()
@@ -728,13 +756,6 @@ install(FILES
         DESTINATION "${MADNESS_INSTALL_CMAKEDIR}/modules"
         COMPONENT madness-config)
 
-# sample CMakeLists.txt
-configure_file(
-  ${PROJECT_SOURCE_DIR}/doc/devsamp/CMakeLists.txt.sample.in
-  ${PROJECT_BINARY_DIR}/doc/devsamp/CMakeLists.txt.sample
-  @ONLY
-)
-
 # Create the version file
 write_basic_package_version_file(madness-config-version.cmake
   VERSION ${MADNESS_VERSION} COMPATIBILITY AnyNewerVersion)

INSTALL.md

@@ -104,6 +104,9 @@ The following CMake cache variables turn features on and off.
       otherwise the default is OFF.
 * MADNESS_BUILD_MADWORLD_ONLY --- whether to build the MADNESS runtime only; if `ON`, discovery of BLAS/LAPACK
       and building of numerical components and applications will be disabled [default=`OFF`]
+* MADNESS_BUILD_LIBRARIES_ONLY --- whether to build the MADNESS libraries only; if `ON`,
+      building of numerical components and applications will be disabled and
+      the value of `MADNESS_BUILD_MADWORLD_ONLY` ignored [default=`OFF`]
 
 ## External libraries
 
@@ -198,6 +201,17 @@ If GPERFTOOLS_ROOT_DIR is not given, it will be set to the value of the GPERFTOO
 
 If LIBUNWIND_DIR is not given, it will be set to the value of the LIBUNWIND_DIR environment variable if it is set.
 
+### IntegratorXX for numerical integration via DFT grids
+* ENABLE_INTEGRATORXX --- Enables use of IntegratorXX
+* INTEGRATORXX_ROOT_DIR --- The install prefix for IntegratorXX
+* INTEGRATORXX_INCLUDE_DIR --- The path to the IntegratorXX include directory (should be added automatically when the correct PCM_ROOT_DIR is given)
+
+IntegratorXX is a library for numerical integration via DFT grids. It is used in the MP3 code of Madness for 
+generating low-rank representations of 6D functions. 
+If IntegratorXX absent, a Gaussian-distributed random grid will be used, leading to slightly varying results in 
+different MP3 runs.
+
+
 ### Polarizable Conitinuum Solver (PCM):
 
 * ENABLE_PCM --- Enables use of PCM
@@ -211,7 +225,7 @@ madness/external/pcm.cmake
 madness/modules/FindPCM.cmake
 madness/src/apps/chem/CMakeLists.txt
 
-3## Performance Application Programming Interface (PAPI):
+### Performance Application Programming Interface (PAPI):
 
 * ENABLE_PAPI --- Enables use of PAPI [default=OFF]
 * PAPI_ROOT_DIR --- The install prefix for PAPI.

cmake/config.h.in

@@ -49,6 +49,7 @@
 #endif
 
 /* Define MADNESS has access to the library. */
+#cmakedefine HAVE_MTXMQ 1
 #cmakedefine HAVE_ACML 1
 #cmakedefine HAVE_INTEL_TBB 1
 #cmakedefine MADNESS_CAN_USE_TBB_PRIORITY 1
@@ -57,6 +58,7 @@
 #cmakedefine HAVE_PAPI 1
 #cmakedefine MADNESS_HAS_PCM 1
 #cmakedefine MADNESS_HAS_LIBXC 1
+#cmakedefine MADNESS_HAS_INTEGRATORXX 1
 #cmakedefine MADNESS_HAS_BOOST 1
 #cmakedefine MADNESS_HAS_ELEMENTAL 1
 #cmakedefine MADNESS_HAS_ELEMENTAL_EMBEDDED 1
@@ -100,6 +102,9 @@
 #cmakedefine MADNESS_ASSERTIONS_DISABLE 1
 #cmakedefine MADNESS_ASSERTIONS_THROW 1
 
+/* The default binding for threads */
+#define MADNESS_TASK_BACKEND "@MADNESS_TASK_BACKEND@"
+
 /* Thread-safety level requested from MPI by MADNESS */
 #define MADNESS_MPI_THREAD_LEVEL @MADNESS_MPI_THREAD_LEVEL@
 #cmakedefine STUBOUTMPI 1
@@ -126,6 +131,9 @@
 #cmakedefine MADNESS_DQ_USE_PREBUF 1
 #cmakedefine MADNESS_DQ_PREBUF_SIZE @MADNESS_DQ_PREBUF_SIZE@
 #cmakedefine MADNESS_ASSUMES_ASLR_DISABLED 1
+#cmakedefine MADNESS_WORLDOBJECT_FUTURE_TRACE 1
+#cmakedefine MADNESS_WORLDOBJECT_FUTURE_TRACE_WORLD_ID @MADNESS_WORLDOBJECT_FUTURE_TRACE_WORLD_ID@
+#cmakedefine MADNESS_WORLDOBJECT_FUTURE_TRACE_MAX_NOBJECTS @MADNESS_WORLDOBJECT_FUTURE_TRACE_MAX_NOBJECTS@
 
 /* Define to the equivalent of the C99 'restrict' keyword, or to
    nothing if this is not supported.  Do not define if restrict is