fix mpi include issue, see wannier-developers/wannier90#521

stefan-wolfsheimer · Oct 21, 2024 · 091cfe5 · 091cfe5
1 parent 9586443
commit 091cfe5
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Showing 6 changed files with 51 additions and 11 deletions.
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
@@ -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

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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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