MPI VAMPyR

CMakeLists.txt

@@ -54,6 +54,8 @@ include(${PROJECT_SOURCE_DIR}/cmake/downloaded/autocmake_safeguards.cmake)
 include(${PROJECT_SOURCE_DIR}/cmake/downloaded/autocmake_code_coverage.cmake)
 
 find_package(Python 3.7 REQUIRED COMPONENTS Interpreter Development)
+# find MPI and mpi4py
+include(${PROJECT_SOURCE_DIR}/cmake/custom/mpi.cmake)
 # download pybind11 if not available on the system
 include(${PROJECT_SOURCE_DIR}/cmake/custom/fetch_pybind11.cmake)
 # download MRCPP if not available on the system

cmake/custom/FindPythonModule.cmake

@@ -0,0 +1,92 @@
+# Downloaded from
+#   http://www.cmake.org/pipermail/cmake/2011-January/041666.html
+# * Added FORCE to location var
+# * Function to macro so module_FOUND shows up
+# * Remove ``if(NOT PY_${module})`` so runs each time, also remove module caps
+# * Module name, not path in fphsa
+# * Added version handling via parse_version call
+
+#.rst:
+#
+# Find if a Python module is installed.
+# Usage: find_python_module(<package> [[ATLEAST | EXACT] version] [QUIET] [REQUIRED])
+
+macro(find_python_module module)
+  cmake_parse_arguments(ARG
+    "QUIET;REQUIRED"  # options
+    "ATLEAST;EXACT"  # one-value arguments
+    ""  # multi-value arguments
+    ${ARGN}  # everything else
+    )
+
+  if(ARG_QUIET)
+    set(${module}_FIND_QUIETLY TRUE)
+  endif()
+
+  if(ARG_REQUIRED)
+    set(${module}_FIND_REQUIRED TRUE)
+  endif()
+
+  if(ARG_ATLEAST AND ARG_EXACT)
+    message(FATAL_ERROR "Can't be both ATLEAST and EXACT")
+  endif()
+  if(ARG_ATLEAST)
+    set(_op ">=")
+    set(${module}_tgtver ${ARG_ATLEAST})
+  elseif(ARG_EXACT)
+    set(_op "==")
+    set(${module}_tgtver ${ARG_EXACT})
+  else()
+    # deceive handle_standard_arguments into not caring about version
+    set(_${module}_requested_version_found "${Python_EXECUTABLE}")
+  endif()
+
+  unset(PY_${module} CACHE)
+  unset(${module}_VERSION CACHE)
+
+  execute_process(
+    COMMAND "${Python_EXECUTABLE}" "-c"
+            "import re; \
+             import ${module}; \
+             print(re.compile('/__init__.py.*').sub('', ${module}.__file__))"
+    RESULT_VARIABLE _${module}_status
+    OUTPUT_VARIABLE _${module}_location
+    ERROR_QUIET
+    OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+  if(NOT ${_${module}_status})
+    set(PY_${module} ${_${module}_location} CACHE STRING "Location of Python module ${module}" FORCE)
+    execute_process(
+      COMMAND "${Python_EXECUTABLE}" "-c"
+              "import sys; \
+               import ${module}; \
+               print(${module}.__version__)"
+      RESULT_VARIABLE _${module}_ver_status
+      OUTPUT_VARIABLE _${module}_version
+      ERROR_QUIET
+      OUTPUT_STRIP_TRAILING_WHITESPACE
+      )
+    if(NOT ${_${module}_ver_status})
+      set(${module}_VERSION ${_${module}_version} CACHE STRING
+          "Version of Python module ${module}" FORCE)
+
+      if(${module}_tgtver)
+        execute_process(
+          COMMAND "${Python_EXECUTABLE}" "-c"
+                  "from pkg_resources import parse_version; \
+                   print(parse_version('${${module}_VERSION}') ${_op} parse_version('${${module}_tgtver}'))"
+          RESULT_VARIABLE _${module}_verenuf_status
+          OUTPUT_VARIABLE _${module}_verenuf
+          ERROR_QUIET
+          OUTPUT_STRIP_TRAILING_WHITESPACE
+          )
+        if(NOT ${_${module}_verenuf_status})
+          if(${_${module}_verenuf} STREQUAL "True")
+            set(_${module}_requested_version_found "${Python_EXECUTABLE}")
+          endif()
+        endif()
+      endif()
+    endif()
+  endif()
+  find_package_handle_standard_args(${module} DEFAULT_MSG PY_${module} _${module}_requested_version_found)
+endmacro()

cmake/custom/fetch_mrcpp.cmake

@@ -9,7 +9,19 @@ set(MRCPP_FETCHED FALSE)
 
 if(TARGET MRCPP::mrcpp)
   get_property(_loc TARGET MRCPP::mrcpp PROPERTY LOCATION)
-  message(STATUS "Found MRCPP: ${_loc} (found version ${MRCPP_VERSION})")
+
+  get_target_property(MRCPP_HAS_OMP MRCPP::mrcpp MRCPP_HAS_OMP)
+  get_target_property(MRCPP_HAS_MPI MRCPP::mrcpp MRCPP_HAS_MPI)
+
+  message(STATUS "Found MRCPP (OpenMP: ${MRCPP_HAS_OMP}; MPI: ${MRCPP_HAS_MPI}): ${_loc} (found version ${MRCPP_VERSION})")
+
+  if(NOT MRCPP_HAS_OMP)
+    message(FATAL_ERROR "VAMPyR needs MRCPP with OpenMP features enabled!")
+  endif()
+
+  if(NOT MRCPP_HAS_MPI AND VAMPYR_WITH_MPI)
+    message(FATAL_ERROR "You enabled MPI for VAMPyR, but MRCPP does not have MPI features enabled!")
+  endif()
 else()
   message(STATUS "Suitable MRCPP could not be located. Fetching and building!")
   include(FetchContent)
@@ -24,7 +36,7 @@ else()
   set(CMAKE_CXX_COMPILER ${CMAKE_CXX_COMPILER})
   # Always build with OpenMP and without MPI
   set(ENABLE_OPENMP TRUE CACHE BOOL "")
-  set(ENABLE_MPI FALSE CACHE BOOL "")
+  set(ENABLE_MPI ${VAMPYR_WITH_MPI} CACHE BOOL "")
   set(ENABLE_TESTS FALSE CACHE BOOL "")
   set(ENABLE_EXAMPLES FALSE CACHE BOOL "")
 

cmake/custom/mpi.cmake

@@ -0,0 +1,64 @@
+#.rst:
+#
+# Enables MPI support.
+# This was adapted from Autocmake
+#
+# Variables used::
+#
+#   VAMPYR_WITH_MPI
+#
+# autocmake.yml configuration::
+#
+#   docopt: "--mpi Enable MPI parallelization [default: False]."
+#   define: "'-DVAMPYR_WITH_MPI={0}'.format(arguments['--mpi'])"
+
+option(VAMPYR_WITH_MPI "Enable MPI parallelization" OFF)
+
+if(VAMPYR_WITH_MPI)
+  find_package(MPI REQUIRED COMPONENTS CXX)
+
+  if(NOT TARGET MPI::MPI_CXX)
+    message(FATAL_ERROR "MPI-enabled VAMPyR requires a working MPI installation.")
+  endif()
+
+  # find mpi4py
+  include(${PROJECT_SOURCE_DIR}/cmake/custom/FindPythonModule.cmake)
+
+  find_python_module(mpi4py REQUIRED)
+
+  # we also need the include directories for mpi4py
+  if(mpi4py_FOUND)
+    execute_process(
+      COMMAND
+        "${Python_EXECUTABLE}" "-c"
+        "import mpi4py as m; print(m.__version__); print(m.get_include());"
+      RESULT_VARIABLE
+        _mpi4py_SEARCH_SUCCESS
+      OUTPUT_VARIABLE
+        _mpi4py_VALUES
+      ERROR_VARIABLE
+        _mpi4py_ERROR_VALUE
+      OUTPUT_STRIP_TRAILING_WHITESPACE
+      )
+
+    # Convert the process output into a list
+    string(REGEX REPLACE ";" "\\\\;" _mpi4py_VALUES ${_mpi4py_VALUES})
+    string(REGEX REPLACE "\n" ";" _mpi4py_VALUES ${_mpi4py_VALUES})
+    list(GET _mpi4py_VALUES 0 mpi4py_VERSION)
+    list(GET _mpi4py_VALUES 1 mpi4py_INCLUDE_DIRS)
+
+    # Make sure all directory separators are '/'
+    string(REGEX REPLACE "\\\\" "/" mpi4py_INCLUDE_DIRS ${mpi4py_INCLUDE_DIRS})
+
+    # Get the major and minor version numbers
+    string(REGEX REPLACE "\\." ";" _mpi4py_VERSION_LIST ${mpi4py_VERSION})
+    list(GET _mpi4py_VERSION_LIST 0 mpi4py_VERSION_MAJOR)
+    list(GET _mpi4py_VERSION_LIST 1 mpi4py_VERSION_MINOR)
+    list(GET _mpi4py_VERSION_LIST 2 mpi4py_VERSION_PATCH)
+    string(REGEX MATCH "[0-9]*" mpi4py_VERSION_PATCH ${mpi4py_VERSION_PATCH})
+    math(EXPR mpi4py_VERSION_DECIMAL
+        "(${mpi4py_VERSION_MAJOR} * 10000) + (${mpi4py_VERSION_MINOR} * 100) + ${mpi4py_VERSION_PATCH}")
+  else()
+    message(FATAL_ERROR "MPI-enabled VAMPyR requires a working mpi4py installation.")
+  endif()
+endif()

flake.nix

@@ -8,7 +8,7 @@
       flake = false;
     };
     mach-nix = {
-      url = "mach-nix/3.4.0";
+      url = "mach-nix/3.5.0";
       inputs.pypi-deps-db.follows = "pypi-deps-db";
     };
   };
@@ -21,22 +21,21 @@
           requirements = builtins.readFile ./requirements.txt + ''
             # additional dependencies for local work
             #jupyterlab
-	    pre-commit
+            pre-commit
           '';
         };
       in
       {
         devShell = pkgs.mkShell {
-          nativeBuildInputs = with pkgs; [
+          buildInputs = with pkgs; [
             cmake
             eigen
             gcc
-            openmpi
             ninja
-          ];
-          buildInputs = [
+            openmpi
             pythonEnv
           ];
+          hardeningDisable = [ "all" ];
           NINJA_STATUS = "[Built edge %f of %t in %e sec] ";
         };
       });

pyproject.toml

@@ -17,12 +17,12 @@ norecursedirs = [
 
 [build-system]
 requires = [
+  "mpi4py>=3.0",
   "pybind11[global]>=2.6",
   "setuptools>=46.4.0",
   "wheel",
   "scikit-build>=0.13",
   "cmake>=3.17",
   "ninja; platform_system!='Windows'",
 ]
-
 build-backend = "setuptools.build_meta"

requirements.txt

@@ -1,3 +1,4 @@
 numpy
+mpi4py>=3.0,<3.1.0
 pytest
 pybind11[global]

setup.cfg

@@ -32,8 +32,7 @@ setup_requires =
     ninja; platform_system!='Windows'
 
 install_requires =
-    #mpi4py >= 3.0
-    numpy >= 1.15.0
+    mpi4py >= 3.0
 
 test_suite =
     tests
@@ -44,6 +43,7 @@ docs =
     sphinx_rtd_theme
 
 test =
+    numpy >= 1.15.0
     pytest
     pytest-cov
 

src/vampyr/CMakeLists.txt

@@ -11,11 +11,14 @@ target_compile_definitions(_vampyr
 target_include_directories(_vampyr
   PUBLIC
     ${CMAKE_CURRENT_LIST_DIR}
+  SYSTEM PRIVATE
+    ${mpi4py_INCLUDE_DIRS}
   )
 
 target_link_libraries(_vampyr
   PUBLIC
     MRCPP::mrcpp
+    $<BUILD_INTERFACE:$<$<TARGET_EXISTS:MPI::MPI_CXX>:MPI::MPI_CXX>>
   )
 
 # handle RPATH