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Merge pull request #1056 from loriab/omp2

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loriab committed Jun 27, 2018
2 parents b0b8cd1 + 618cd84 commit a3990eaff3138d10d5c393f75d8243960f266fc2
@@ -0,0 +1,290 @@
{
"@context": "https://doi.org/10.5063/schema/codemeta-2.0",
"@type": "SoftwareSourceCode",
"description": "Psi4: Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python",
"name": "Psi4",
"codeRepository": "https://github.com/psi4/psi4",
"issueTracker": "https://github.com/psi4/psi4/issues",
"license": "https://opensource.org/licenses/lgpl-3.0.html",
"version": "1.2",
"author": [
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},
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"@id": "https://github.com/loriab"
},
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},
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},
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"familyName": "Hohenstein",
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"@id": "https://orcid.org/0000-0002-2119-2959",
"@id": "https://github.com/ehohenstein2"
},
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"@id": "https://github.com/ssh2"
},
{
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"givenName": "Roberto",
"familyName": "Di Remigio",
"affiliation": "Hylleraas Centre for Quantum Molecular Sciences, UiT - The Arctic University of Norway",
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"@id": "https://github.com/robertodr"
},
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},
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"@id": "https://github.com/ashutoshvt"
},
{
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},
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},
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},
{
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},
{
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},
{
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"@id": "https://github.com/psi-rking"
},
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},
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},
{
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},
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"givenName": "T.",
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"affiliation": "Department of Chemistry, Virginia Tech",
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"@id": "https://github.com/lothian"
},
{
"@type": "Person",
"givenName": "C.",
"additionalName": "David",
"familyName": "Sherrill",
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"@id": "https://github.com/CDSherrill"
},
{
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"givenName": "Peter",
"familyName": "Kraus",
"affiliation": "Leibniz University, Hannover, Germany",
"@id": "https://orcid.org/0000-0002-4359-5003",
"@id": "https://github.com/PeterKraus"
},
{
"@type": "Person",
"givenName": "Holger",
"familyName": "Kruse",
"affiliation": "Institute of Biophysics of the CAS, v.v.i., Czech Republic",
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"@id": "https://github.com/hokru"
},
{
"@type": "Person",
"givenName": "Marvin",
"additionalName": "H.",
"familyName": "Lechner",
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"@id": "https://github.com/mhlechner"
},
{
"@type": "Person",
"givenName": "Matthew",
"additionalName": "C.",
"familyName": "Schieber",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://github.com/schiebermc"
},
{
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"givenName": "Robert",
"additionalName": "A.",
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"@id": "https://github.com/robashaw"
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],
"developmentStatus": "active",
"downloadUrl": "http://psicode.org/downloads.html",
"keywords": [
"quantum-chemistry",
"computational-chemistry",
"chemistry",
"physics"
],
"maintainer": "https://orcid.org/0000-0002-5570-7666",
"programmingLanguage": [
"C++",
"Python",
"C",
"Fortran"
]
}
@@ -38,9 +38,9 @@ if(NOT TARGET tgt::MathOpenMP)
find_package(MathOpenMP)
endif()
include(CMakePrintHelpers)
cmake_print_properties(TARGETS OpenMP::OpenMP_C OpenMP::OpenMP_CXX OpenMP::OpenMP_Fortran OpenMP::OpenMP tgt::MathOpenMP lapack
PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
#include(CMakePrintHelpers)
#cmake_print_properties(TARGETS OpenMP::OpenMP_CXX OpenMP::OpenMP tgt::MathOpenMP lapack
# PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
get_property(_ill TARGET lapk PROPERTY INTERFACE_LINK_LIBRARIES)
list(GET _ill 0 _ill0)
@@ -97,7 +97,7 @@ endif()
if (ENABLE_OPENMP)
# *not* REQUIRED b/c some compilers don't support OpenMP and -DENABLE_OPENMP isn't a build-or-die-trying
find_package(TargetOpenMP COMPONENTS ${TargetOpenMP_FIND_COMPONENTS})
find_package(TargetOpenMP QUIET COMPONENTS ${TargetOpenMP_FIND_COMPONENTS})
endif()
set(PN MathOpenMP)
@@ -24,7 +24,7 @@ if(NOT TARGET tgt::lapack)
get_property(_illl TARGET tgt::lapk PROPERTY INTERFACE_LINK_LIBRARIES)
get_property(_illb TARGET tgt::blas PROPERTY INTERFACE_LINK_LIBRARIES)
include(CMakePrintHelpers)
cmake_print_properties(TARGETS OpenMP::OpenMP_C OpenMP::OpenMP_CXX OpenMP::OpenMP_Fortran OpenMP::OpenMP tgt::MathOpenMP tgt::lapack
PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
#include(CMakePrintHelpers)
#cmake_print_properties(TARGETS OpenMP::OpenMP_C OpenMP::OpenMP_CXX OpenMP::OpenMP_Fortran OpenMP::OpenMP tgt::MathOpenMP tgt::lapack
# PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
endif()
@@ -16,7 +16,7 @@ if(${ENABLE_gpu_dfcc})
ExternalProject_Add(gpu_dfcc_external
DEPENDS psi4-core
GIT_REPOSITORY https://github.com/edeprince3/gpu_dfcc
GIT_TAG v0.3 # 16606bf
GIT_TAG b98c6f1 # v0.3 + 1 (install fix)
UPDATE_COMMAND ""
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
@@ -28,11 +28,13 @@ if(${ENABLE_gpu_dfcc})
-DPYMOD_INSTALL_LIBDIR=${PYMOD_INSTALL_LIBDIR}
-DENABLE_XHOST=${ENABLE_XHOST}
-DENABLE_GENERIC=${ENABLE_GENERIC}
-DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
-Dpsi4_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/psi4
-Dpybind11_DIR=${pybind11_DIR}
CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
-DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS}
-DCMAKE_CUDA_FLAGS:STRING=${CMAKE_CUDA_FLAGS}
-DCMAKE_PREFIX_PATH:PATH=${STAGED_INSTALL_PREFIX}
INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
set(gpu_dfcc_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/gpu_dfcc CACHE PATH "path to internally built gpu_dfccConfig.cmake" FORCE)
@@ -59,10 +59,12 @@ if(${ENABLE_ambit})
#-DPSI4_BINARY_DIR=${CMAKE_BINARY_DIR}
#-DPSI4_INCLUDE_DIRS=${PYTHON_INCLUDE_DIR}
#-DENABLE_CXX11_SUPPORT=ON
-DOpenMP_LIBRARY_DIRS=${OpenMP_LIBRARY_DIRS}
-DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
-DTargetHDF5_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetHDF5
CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS}
-DCMAKE_CXX_FLAGS:STRING=${CMAKE_CXX_FLAGS}
-DTargetOpenMP_FIND_COMPONENTS:STRING=C;CXX
INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install)
set(ambit_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/ambit CACHE PATH "path to internally built ambitConfig.cmake" FORCE)
@@ -197,20 +197,26 @@ def print_math_ldd(args):
print('Not available w/o `ldd` or `otool`')
return True
cmd = """{} {} | grep -e ':' -e 'mkl' -e 'openblas' -e 'iomp5' -e 'gomp'""".format(lddish, modcore)
cmd = """{} {} | grep -e ':' -e 'mkl' -e 'openblas' -e 'iomp5' -e 'gomp' -e 'libomp'""".format(lddish, modcore)
print('Running {} ...'.format(cmd))
subprocess.call(cmd, shell=True)
lddout = subprocess.getoutput(cmd)
report = {'mkl': lddout.count('libmkl'),
'iomp5': lddout.count('libiomp5'),
'openblas': lddout.count('libopenblas'),
'omp': lddout.count('libomp'),
'gomp': lddout.count('libgomp')}
print(report)
report = {k : bool(v) for k, v in report.items()}
okmkl = report['mkl'] and report['iomp5'] and not report['openblas'] and not report['gomp']
okiomp5 = not report['mkl'] and report['iomp5'] and not report['openblas'] and not report['gomp']
okopenblas = not report['mkl'] and not report['iomp5'] and report['openblas'] and report['gomp']
if args.passfail:
assert okmkl != okopenblas
if sys.platform.startswith('linux'):
assert okmkl != okopenblas
elif sys.platform.startswith('darwin'):
# plugins on Mac won't show mkl through otool (linked to psi4.core)
assert (okmkl != okopenblas) or (okiomp5 != okopenblas)
if __name__ == '__main__':

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