QMCPACK - General Improvements (#6958)
* No longer need to patch CMake. Using CMAKE_CXX_FLAGS to include BLAS/LAPACK/MKL header files properly. * Backport two patches to QMCPACK versions prior to 3.3.0: https://github.com/QMCPACK/qmcpack/pull/621, https://github.com/QMCPACK/qmcpack/pull/623 * Insufficient to include lapack_dir in CMAKE_CXX_FLAGS, CMAKE_C_FLAGS is also needed. * Make patched Espresso a default variant instead of a hard dependency. This is easier on computer architectures where Espresso is hard to build. * Fix patching with QE variant. Now using correct form of patch command. * Add QMCPACK v3.4.0 * Backport patch to QMCPACK versions prior to 3.3.0: https://github.com/QMCPACK/qmcpack/pull/643
This commit is contained in:
Nichols A. Romero
Todd Gamblin
parent
c2a4751237
commit
7db35ff05c
@ -1,55 +0,0 @@
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diff --git a/CMake/FindMKL.cmake b/CMake/FindMKL.cmake
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index a457eaba0..66dc43ce6 100644
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--- a/CMake/FindMKL.cmake
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+++ b/CMake/FindMKL.cmake
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@@ -7,21 +7,21 @@ FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx"
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"#include <iostream>\n #include <mkl.h>\n int main() { return 0; }\n" )
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try_compile(HAVE_MKL ${CMAKE_BINARY_DIR}
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${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx
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- CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" )
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+ CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" "-DINCLUDE_DIRECTORIES=${LAPACK_INCLUDE_DIRS}")
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# Check for mkl_vml_functions.h
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FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx"
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"#include <iostream>\n #include <mkl_vml_functions.h>\n int main() { return 0; }\n" )
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try_compile(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
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${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx
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- CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" )
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+ CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" "-DINCLUDE_DIRECTORIES=${LAPACK_INCLUDE_DIRS}")
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# Check for fftw3
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FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx"
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"#include <iostream>\n #include <fftw/fftw3.h>\n int main() { return 0; }\n" )
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try_compile(HAVE_MKL_FFTW3 ${CMAKE_BINARY_DIR}
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${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx
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- CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" )
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+ CMAKE_FLAGS "${CMAKE_CXX_FLAGS} -mkl" "-DINCLUDE_DIRECTORIES=${LAPACK_INCLUDE_DIRS}")
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IF ( HAVE_MKL )
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SET( MKL_FOUND 1 )
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diff --git a/CMake/FindVectorMath.cmake b/CMake/FindVectorMath.cmake
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index c0c919746..f5c511253 100644
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--- a/CMake/FindVectorMath.cmake
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+++ b/CMake/FindVectorMath.cmake
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@@ -19,7 +19,7 @@ IF ( NOT HAVE_VECTOR_MATH )
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"#include <iostream>\n #include <mkl_vml_functions.h>\n int main() { return 0; }\n" )
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try_compile(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
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${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx
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- CMAKE_FLAGS "${CMAKE_CXX_FLAGS}" )
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+ CMAKE_FLAGS "${CMAKE_CXX_FLAGS}" "-DINCLUDE_DIRECTORIES=${LAPACK_INCLUDE_DIRS}")
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IF (HAVE_MKL_VML)
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# enable VML only when MKL libraries have been picked up
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IF (MKL_FOUND)
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diff --git a/CMakeLists.txt b/CMakeLists.txt
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index 570d8a01f..56d939786 100644
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--- a/CMakeLists.txt
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+++ b/CMakeLists.txt
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@@ -464,6 +464,8 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
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MESSAGE(STATUS "LAPACK libraries: ${LAPACK_LIBRARIES}")
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MESSAGE(STATUS "LAPACK linker flags: ${LAPACK_LINKER_FLAGS}")
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SET(LAPACK_LIBRARY ${LAPACK_LIBRARIES} ${LAPACK_LINKER_FLAGS})
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+ MESSAGE(STATUS "LAPACK_INCLUDE_DIRS: ${LAPACK_INCLUDE_DIRS}")
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+ INCLUDE_DIRECTORIES(${LAPACK_INCLUDE_DIRS})
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ELSE()
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MESSAGE(FATAL_ERROR "Could not find required libraries LAPACK &/or BLAS")
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ENDIF()
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@ -38,6 +38,7 @@ class Qmcpack(CMakePackage):
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# Spack manual. However, it is easier to maintain because github hashes
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# can occasionally change.
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# NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
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version('3.4.0', git=url, tag='v3.4.0')
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version('3.3.0', git=url, tag='v3.3.0')
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version('3.2.0', git=url, tag='v3.2.0')
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version('3.1.1', git=url, tag='v3.1.1')
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@ -64,6 +65,8 @@ class Qmcpack(CMakePackage):
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description='Install with support for basic data analysis tools')
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variant('gui', default=False,
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description='Install with Matplotlib (long installation time)')
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variant('qe', default=True,
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description='Install with patched Quantum Espresso 5.3.0')
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# cuda variant implies mixed precision variant by default, but there is
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# no way to express this in variant syntax, need something like
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@ -105,16 +108,28 @@ class Qmcpack(CMakePackage):
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_espresso-5.3.0.diff'
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patch_checksum = '0d8d7ba805313ddd4c02ee32c96d2f12e7091e9e82e22671d3ad5a24247860c4'
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depends_on('espresso@5.3.0~elpa',
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patches=patch(patch_url, sha256=patch_checksum),
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when='+mpi')
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patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
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when='+qe+mpi')
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depends_on('espresso@5.3.0~elpa~scalapack~mpi',
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patches=patch(patch_url, sha256=patch_checksum),
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when='~mpi')
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patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
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when='+qe~mpi')
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# This is Spack specific patch, we may need to enhance QMCPACK's CMake
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# in the near future.
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patch('cmake.diff')
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# Backport several patches from recent versions of QMCPACK
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# The test_numerics unit test is broken prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/621.patch'
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patch_checksum = 'e2ff7a6f0f006856085d4aab6d31f32f16353e41f760a33a7ef75f3ecce6a5d6'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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# FindMKL.cmake has an issues prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/623.patch'
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patch_checksum = '3eb9dec05fd1a544318ff84cd8b5926cfc6b46b375c7f3b012ccf0b50cf617b7'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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# git-rev files for not git builds issues prior to QMCPACK 3.3.0
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patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/643.patch'
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patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
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patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
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def patch(self):
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# FindLibxml2QMC.cmake doesn't check the environment by default
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@ -207,14 +222,18 @@ def cmake_args(self):
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# header files. Intel MKL requires special case due to differences in
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# Darwin vs. Linux $MKLROOT naming schemes
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if 'intel-mkl' in self.spec:
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args.append(
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'-DLAPACK_INCLUDE_DIRS=%s' %
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format(join_path(env['MKLROOT'], 'include')))
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lapack_dir = format(join_path(env['MKLROOT'], 'include'))
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else:
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args.append(
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'-DLAPACK_INCLUDE_DIRS=%s;%s' % (
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self.spec['lapack'].prefix.include,
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self.spec['blas'].prefix.include))
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lapack_dir = ':'.join((
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spec['lapack'].prefix.include,
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spec['blas'].prefix.include
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))
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args.extend([
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'-DCMAKE_CXX_FLAGS=-I%s' % lapack_dir,
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'-DCMAKE_C_FLAGS=-I%s' % lapack_dir
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])
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return args
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def install(self, spec, prefix):
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