diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2023a.eb b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2023a.eb index 9807690b35c..57105d3bdb6 100644 --- a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2023a.eb +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2023a.eb @@ -12,10 +12,12 @@ toolchainopts = {'usempi': True} github_account = 'wannier-developers' source_urls = [GITHUB_LOWER_SOURCE] sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] -patches = ['Wannier90_3x_ignore_makeinc.patch'] +patches = ['Wannier90_3x_ignore_makeinc.patch', + 'Wannier90_3.1.0_fix_mpi_include.patch'] checksums = [ '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch + 'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30', # Wannier90_3.1.0_fix_mpi_include.patch ] # The -fallow-argument-mismatch allows MPI communication calls to be @@ -25,10 +27,11 @@ buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS -fallow-argument-mismat buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' buildopts += 'COMMS=mpi' -files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] +local_executables = ['wannier90.x', 'postw90.x', 'w90chk2chk.x', 'w90spn2spn.x'] +files_to_copy = [(local_executables, 'bin'), (['libwannier.a'], 'lib')] sanity_check_paths = { - 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'files': ['bin/%s' % x for x in local_executables] + ['lib/libwannier.a'], 'dirs': [] } diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2024a.eb b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2024a.eb index 3228ba164b9..26e4b587a1f 100644 --- a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2024a.eb +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-foss-2024a.eb @@ -12,10 +12,12 @@ toolchainopts = {'usempi': True} github_account = 'wannier-developers' source_urls = [GITHUB_LOWER_SOURCE] sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] -patches = ['Wannier90_3x_ignore_makeinc.patch'] +patches = ['Wannier90_3x_ignore_makeinc.patch', + 'Wannier90_3.1.0_fix_mpi_include.patch'] checksums = [ '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch + 'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30', # Wannier90_3.1.0_fix_mpi_include.patch ] buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS -fallow-argument-mismatch" LDOPTS="$FFLAGS" ' diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-gomkl-2023a.eb b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-gomkl-2023a.eb index 336ac8a3895..a3e59ef46a9 100644 --- a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-gomkl-2023a.eb +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-gomkl-2023a.eb @@ -12,10 +12,12 @@ toolchainopts = {'usempi': True} github_account = 'wannier-developers' source_urls = [GITHUB_LOWER_SOURCE] sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] -patches = ['Wannier90_3x_ignore_makeinc.patch'] +patches = ['Wannier90_3x_ignore_makeinc.patch', + 'Wannier90_3.1.0_fix_mpi_include.patch'] checksums = [ '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch + 'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30', # Wannier90_3.1.0_fix_mpi_include.patch ] # The -fallow-argument-mismatch allows MPI communication calls to be @@ -25,10 +27,11 @@ buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS -fallow-argument-mismat buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' buildopts += 'COMMS=mpi' -files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] +local_executables = ['wannier90.x', 'postw90.x', 'w90chk2chk.x', 'w90spn2spn.x'] +files_to_copy = [(local_executables, 'bin'), (['libwannier.a'], 'lib')] sanity_check_paths = { - 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'files': ['bin/%s' % x for x in local_executables] + ['lib/libwannier.a'], 'dirs': [] } diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2023a.eb b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2023a.eb index cf258368771..eb71d75290d 100644 --- a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2023a.eb +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2023a.eb @@ -12,20 +12,23 @@ toolchainopts = {'usempi': True} github_account = 'wannier-developers' source_urls = [GITHUB_LOWER_SOURCE] sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] -patches = ['Wannier90_3x_ignore_makeinc.patch'] +patches = ['Wannier90_3x_ignore_makeinc.patch', + 'Wannier90_3.1.0_fix_mpi_include.patch'] checksums = [ '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch + 'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30', # Wannier90_3.1.0_fix_mpi_include.patch ] buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" ' buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' buildopts += 'COMMS=mpi' -files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] +local_executables = ['wannier90.x', 'postw90.x', 'w90chk2chk.x', 'w90spn2spn.x'] +files_to_copy = [(local_executables, 'bin'), (['libwannier.a'], 'lib')] sanity_check_paths = { - 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'files': ['bin/%s' % x for x in local_executables] + ['lib/libwannier.a'], 'dirs': [] } diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2024a.eb b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2024a.eb index dd30db79af6..34d3457ccc4 100644 --- a/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2024a.eb +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90-3.1.0-intel-2024a.eb @@ -12,20 +12,23 @@ toolchainopts = {'usempi': True} github_account = 'wannier-developers' source_urls = [GITHUB_LOWER_SOURCE] sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] -patches = ['Wannier90_3x_ignore_makeinc.patch'] +patches = ['Wannier90_3x_ignore_makeinc.patch', + 'Wannier90_3.1.0_fix_mpi_include.patch'] checksums = [ '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch + 'dd7217d8bf12ac4161fd0b6504f7c085ebcc69b23ab2ac4abcf9251f34b8bc30', # Wannier90_3.1.0_fix_mpi_include.patch ] buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" ' buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' buildopts += 'COMMS=mpi' -files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] +local_executables = ['wannier90.x', 'postw90.x', 'w90chk2chk.x', 'w90spn2spn.x'] +files_to_copy = [(local_executables, 'bin'), (['libwannier.a'], 'lib')] sanity_check_paths = { - 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'files': ['bin/%s' % x for x in local_executables] + ['lib/libwannier.a'], 'dirs': [] } diff --git a/easybuild/easyconfigs/w/Wannier90/Wannier90_3.1.0_fix_mpi_include.patch b/easybuild/easyconfigs/w/Wannier90/Wannier90_3.1.0_fix_mpi_include.patch new file mode 100644 index 00000000000..fdc859c8a7f --- /dev/null +++ b/easybuild/easyconfigs/w/Wannier90/Wannier90_3.1.0_fix_mpi_include.patch @@ -0,0 +1,27 @@ +Use "use mpi" to load all required interfaces. +See https://github.com/wannier-developers/wannier90/issues/521 +Author: Stefan Wolfsheimer (SURF) + + +diff -ruN wannier90-3.1.0.orig/src/comms.F90 wannier90-3.1.0/src/comms.F90 +--- wannier90-3.1.0.orig/src/comms.F90 2020-03-05 19:41:10.000000000 +0100 ++++ wannier90-3.1.0/src/comms.F90 2024-10-21 17:01:00.542755184 +0200 +@@ -23,15 +23,13 @@ + + use w90_constants, only: dp + use w90_io, only: io_error +- ++#ifdef MPI ++ use mpi ++#endif + implicit none + + private + +-#ifdef MPI +- include 'mpif.h' +-#endif +- + logical, public, save :: on_root + !! Are we the root node + integer, public, save :: num_nodes