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Parallelize (MPI, optional) two-center integration
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vanderhe committed Aug 16, 2024
1 parent 2f14d28 commit d9ffa81
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48 changes: 42 additions & 6 deletions .github/workflows/build.yml
Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@ jobs:
fail-fast: false
matrix:
os: [ubuntu-latest]
mpi: [nompi, openmpi]
config: [Debug]
version: [13]

Expand All @@ -38,19 +39,39 @@ jobs:
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
- name: Enable MPI build
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: echo "WITH_MPI=true" >> $GITHUB_ENV

- name: Disable MPI build
if: contains(matrix.mpi, 'nompi')
run: echo "WITH_MPI=false" >> $GITHUB_ENV

- name: Set Compiler
run: |
echo "FC=gfortran" >> $GITHUB_ENV
echo "CC=gcc" >> $GITHUB_ENV
- name: Install OpenMPI
if: contains(matrix.mpi, 'openmpi')
run: |
sudo apt-get update
sudo apt-get install libopenmpi-dev
- name: Install MPICH
if: contains(matrix.mpi, 'mpich')
run: |
sudo apt-get update
sudo apt-get install mpich
- name: Compile and Install libXC
run: |
git clone https://gitlab.com/libxc/libxc.git
cd libxc/
git checkout 6.2.2
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
cd ${BUILD_DIR}
make -j 2
make -j2
make install
cd ../../
Expand All @@ -65,16 +86,30 @@ jobs:
pip3 install cmake fypp numpy scipy
- name: Configure build
run: |
cmake -B ${BUILD_DIR} -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DCMAKE_BUILD_TYPE=Debug .
run: >-
cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI}
-DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR}
-DCMAKE_BUILD_TYPE=${{ matrix.config }} .

- name: Build project
run: cmake --build ${BUILD_DIR}

- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
ctest -j2 --output-on-failure
popd
- name: Configure build (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: |
cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 .
- name: Run regression tests (TEST_MPI_PROCS=2)
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: |
pushd ${BUILD_DIR}
ctest -j1 --output-on-failure
popd
- name: Install project
Expand All @@ -96,6 +131,7 @@ jobs:
CMAKE_OPTIONS: >-
-DCMAKE_BUILD_TYPE=${{ matrix.config }}
-DFYPP_FLAGS='-DTRAVIS'
-DWITH_MPI=false

steps:
- name: Checkout code
Expand Down Expand Up @@ -128,7 +164,7 @@ jobs:
git checkout 6.2.2
cmake -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} -DENABLE_FORTRAN=True -B ${BUILD_DIR} .
cd ${BUILD_DIR}
make -j 2
make -j2
make install
cd ../../
Expand Down Expand Up @@ -156,7 +192,7 @@ jobs:
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
ctest -j2 --output-on-failure
popd
- name: Install project
Expand Down
23 changes: 23 additions & 0 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,16 @@ endif()

find_package(Libxc QUIET)

if(WITH_MPI)
find_package(MPI REQUIRED)
if(NOT MPI_FORTRAN_FOUND)
message(FATAL_ERROR "Compiler ${CMAKE_Fortran_COMPILER} is not MPI capable but is specified "
"for a WITH_MPI=TRUE build")
endif()
list(FILTER MPI_Fortran_COMPILE_OPTIONS EXCLUDE REGEX "-fallow-argument-mismatch")
message(STATUS "MPI_Fortran_COMPILE_OPTIONS: ${MPI_Fortran_COMPILE_OPTIONS}")
endif()

if (Libxc_FOUND AND Libxc_VERSION VERSION_LESS "6.0.0")
message(FATAL_ERROR "SkProgs requires libXC version >=6.0.0 to work properly.")
endif()
Expand Down Expand Up @@ -72,6 +82,19 @@ set(FYPP_BUILD_FLAGS "${FYPP_FLAGS}" "--file-var-root=${CMAKE_SOURCE_DIR}"
set(PYTHON_INTERPRETER "python3" CACHE STRING
"Python interpreter to use for installing and test python components")

############## External components (optional) #################

# Note 1 : GIT_TAG hashes below must be updated with the utils/test/check_submodule_commits script!
# Note 2 : GIT_REPOSITORY URLs should be to https// addresses for the CI pipelines to see them

if(WITH_MPI)
set(MPIFX_GIT_REPOSITORY "https://github.com/dftbplus/mpifx.git")
set(MPIFX_GIT_TAG "aca7a212f68778aacb33ed33925d45f83dab91ca") # do not change manually!
skprogs_config_hybrid_dependency(MpiFx MpiFx::MpiFx "${HYBRID_CONFIG_METHODS}" "QUIET"
external/mpifx "${exclude}" "${MPIFX_GIT_REPOSITORY}" "${MPIFX_GIT_TAG}")
list(APPEND PKG_CONFIG_REQUIRES mpifx)
endif()

#################### Add source components ####################

add_subdirectory(common)
Expand Down
27 changes: 25 additions & 2 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,9 @@ Prerequisites

* LAPACK/BLAS libraries (or compatible equivalents)

* libXC library with f03 interface (version >=6.0.0)
* libXC library with f03 interface (>=6.0.0)

* MpiFx (>=1.5, MPI-enabled build only)


Obtaining via Conda
Expand Down Expand Up @@ -65,7 +67,11 @@ Follow the usual CMake build workflow:
the install location (i.e. path stored in ``YOUR_SKPROGS_INSTALL_FOLDER``,
e.g. ``$HOME/opt/skprogs``) and the build directory (e.g. ``_build``)::

FC=gfortran cmake -DCMAKE_INSTALL_PREFIX=YOUR_SKPROGS_INSTALL_FOLDER -B _build .
FC=gfortran cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=YOUR_SKPROGS_INSTALL_FOLDER -B _build .

An MPI enabled build is obtained by additionally setting ``-DWITH_MPI=1``
(default: ``-DWITH_MPI=0``). At the moment only the two-center integration
code ``sktwocnt`` is MPI parallelized and benefits from multiple processors.

If libXC is installed in a non-standard location, you may need to specify
either the ``CMAKE_PREFIX_PATH`` environment variable (if libXC was built with
Expand All @@ -86,6 +92,18 @@ Follow the usual CMake build workflow:
ctest -j
popd

* If you want to test the MPI enabled binary with more than one MPI-process, you
should set the ``TEST_MPI_PROCS`` variable in ``config.cmake`` accordingly,
e.g.::

set(TEST_MPI_PROCS "2" CACHE STRING "Nr. of processes used for testing")

The ``TEST_MPI_PROCS`` cache variable can be updated or changed also after the
compilation by invoking CMake with the appropriate ``-D`` option, e.g.::

cmake -B _build -DTEST_MPI_PROCS=2 .
pushd _build; ctest; popd

* If the tests were successful, install the package via ::

cmake --install _build
Expand Down Expand Up @@ -177,6 +195,11 @@ follows:

skgen -o slateratom -t sktwocnt sktable -d C,H,O C,H,O

For an MPI enabled binary, make sure to prepend any required information to
the two-center binary, e.g.::

skgen -o slateratom -t "mpirun -np 2 sktwocnt" sktable -d C C |& tee output

The SK-files will be created in the current folder. See the help (e.g. ``skgen
-h``) for additional options.

Expand Down
129 changes: 129 additions & 0 deletions cmake/SkProgsUtils.cmake
Original file line number Diff line number Diff line change
Expand Up @@ -50,6 +50,11 @@ endfunction()
function (skprogs_add_fypp_defines fyppflags)

set(_fyppflags "${${fyppflags}}")

if(WITH_MPI)
list(APPEND _fyppflags -DWITH_MPI)
endif()

set(${fyppflags} ${_fyppflags} PARENT_SCOPE)

endfunction()
Expand Down Expand Up @@ -195,6 +200,130 @@ macro(skprogs_setup_global_compiler_flags)
endmacro()


# Handles a hybrid dependency.
#
# Depending on the list items in the config_methods variable, it will try to:
#
# - checkout the source as a submodule within the origin sub-folder ("Submodule")
# - find the package as external dependency ("Find")
# - fetch the source from a git repository ("Fetch") into the build folder
#
# The methods are tried in the order of their appearance until success the first eligible one.
#
# The methods "Submodule" and "Fetch" would call the passed sub-directory with add_subdirectory()
# passing two variables with the source and binary directory.
#
# Args:
# package [in]: Name of the dependency to look for.
# config_methods [in]: Config methods to try
# target [in]: Name of the target, which must be exported after the configuration.
# findpkgopts [in]: Options to pass to find_package()
# subdir [in]: Subdirectory with CMakeFiles.txt for integrating package source.
# subdiropts [in]: Options to pass to the add_subdir() command.
# git_repository [in]: Git repository to fetch the package from.
# git_tag [in]: Git tag to use when fetching the source.
#
# Variables:
# <UPPER_PACKAGE_NAME>_SOURCE_DIR, <UPPER_PACKAGE_NAME>_BINARY_DIR:
# Source and binary directories for the build (to pass to add_subdirectory())
#
macro(skprogs_config_hybrid_dependency package target config_methods findpkgopts subdir subdiropts
git_repository git_tag)

set(_allowed_methods "submodule;find;fetch;pkgconf")
string(TOLOWER "${package}" _package_lower)
string(TOUPPER "${package}" _package_upper)

foreach(_config_method IN ITEMS ${config_methods})

string(TOLOWER "${_config_method}" _config_lower)
if(NOT ${_config_lower} IN_LIST _allowed_methods)
message(FATAL_ERROR "${package}: Unknown configuration method '${_config_method}'")
endif()

if("${_config_lower}" STREQUAL "find")

message(STATUS "${package}: Trying to find installed package")
find_package(${package} ${findpkgopts})
if(${package}_FOUND)
message(STATUS "${package}: Installed package found")
break()
else()
message(STATUS "${package}: Installed package could not be found")
endif()

elseif("${_config_lower}" STREQUAL "pkgconf")
message(STATUS "${package}: Trying to find installed package (pkg-config)")

find_package(PkgConfig QUIET)
if(PkgConfig_FOUND)
pkg_check_modules("${_package_upper}" QUIET "${package}")
if("${${_package_upper}_FOUND}")
message(STATUS "${package}: Installed package found (pkg-config)")
add_library("${target}" INTERFACE IMPORTED)
target_link_libraries(
"${target}"
INTERFACE
"${${_package_upper}_LINK_LIBRARIES}"
)
target_include_directories(
"${target}"
INTERFACE
"${${_package_upper}_INCLUDE_DIRS}"
)
break()
else()
message(STATUS "${package}: Installed package could not be found (pkg-config)")
endif()
endif()

elseif("${_config_lower}" STREQUAL "submodule")

if (NOT EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/origin/CMakeLists.txt
AND GIT_WORKING_COPY)
message(STATUS "${package}: Downloading via git submodule update")
execute_process(COMMAND ${GIT_EXECUTABLE} submodule update --init ${subdir}/origin
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
endif()

if (EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/origin/CMakeLists.txt)
message(STATUS "${package}: Using source in ${subdir}/origin")
set(${_package_upper}_SOURCE_DIR "origin")
set(${_package_upper}_BINARY_DIR)
add_subdirectory(${subdir} ${subdiropts})
break()
endif()

elseif("${_config_lower}" STREQUAL "fetch")

message(STATUS "${package}: Fetching from repository ${git_repository}@${git_tag}")
FetchContent_Declare(${_package_lower} GIT_REPOSITORY ${git_repository} GIT_TAG ${git_tag})
FetchContent_GetProperties(${_package_lower})
if(NOT ${_package_lower}_POPULATED)
FetchContent_Populate(${_package_lower})
endif()
set(${_package_upper}_SOURCE_DIR "${${_package_lower}_SOURCE_DIR}")
set(${_package_upper}_BINARY_DIR "${${_package_lower}_BINARY_DIR}")
add_subdirectory(${subdir} ${subdiropts})
break()

endif()

endforeach()

if(NOT TARGET ${target})
message(FATAL_ERROR "Could not configure ${package} to export target '${target}'")
endif()

unset(_allowed_methods)
unset(_package_lower)
unset(_package_upper)
unset(_config_method)
unset(_config_lower)

endmacro()


# Checks whether the current compiler fullfills minimal version requirements.
#
#
Expand Down
21 changes: 21 additions & 0 deletions common/include/error.fypp
Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,27 @@
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


#! Macro to return an error flag if return variable available or throw
#! an error and shut down otherwise
#:def ERROR_HANDLING(errVar, errNumber, msg)
block
use common_accuracy, only : lc
use common_message
!> Error handling string
character(lc) :: stringTmp

write(stringTmp,"(A)")${msg}$
if (present(${errVar}$)) then
${errVar}$ = ${errNumber}$
call warning(stringTmp)
return
else
call error(stringTmp)
end if
end block
#:enddef ERROR_HANDLING


#! Propagation of error handling, for now it just returns when in error
#:def HANDLE_ERROR(errVar)
if (present(${errVar}$)) then
Expand Down
16 changes: 15 additions & 1 deletion common/lib/CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -31,12 +31,26 @@ set(sources-f90
utils.F90)

set(sources-fpp
assert.F90)
assert.F90
environment.F90
globalenv.F90
mpifx.F90
schedule.F90)

if(WITH_MPI)
list(APPEND sources-fpp
mpienv.F90)
endif()

skprogs_preprocess("${FYPP}" "${fypp_flags}" "F90" "f90" "${sources-fpp}" sources-f90-preproc)

add_library(skprogs-common ${sources-f90} ${sources-f90-preproc})

if(WITH_MPI)
target_link_libraries(skprogs-common MPI::MPI_Fortran)
target_link_libraries(skprogs-common MpiFx::MpiFx)
endif()

set(moddir ${CMAKE_CURRENT_BINARY_DIR}/modfiles)
set_target_properties(skprogs-common PROPERTIES Fortran_MODULE_DIRECTORY ${moddir})
target_include_directories(skprogs-common PUBLIC
Expand Down
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