{math,data,chem}[lfoss/2025b] Add files for compiling QE with lfoss TC 2025b #24516

Crivella · 2025-11-10T16:57:42Z

Requires:

Implementing a new LLVM based toolchain easybuild-framework#4914
enhance custom easyblock for ELPA, OpenMPI, QuantumESPRESSO to work with LLVM-based toolchain easybuild-easyblocks#3759
add patch to LLVM 20.1.x easyconfig to fix bindc commonblocks in fortran compilation #24495
{toolchain}[lfoss/2025b] Add files for lfoss toolchain 2025b #24514
- {toolchain}[system/system] lompi v2025b, lmpich v2025b, llvm-compilers v20.1.8 #24481
- {lang,toolchain}[lfbf/2025b,system/system] lfbf v2025b, SciPy-bundle v2025.07 #24482

In order to add d3q we will need either LLVM >= 21 or the patch from llvm/llvm-project#132486 which unfortunately cannot be applied cleanly

github-actions · 2025-11-10T16:58:39Z

Updated software `ELPA-2025.06.001-lfoss-2025b.eb`

Diff against ELPA-2025.06.001-intel-2025b.eb

easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-intel-2025b.eb

diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-intel-2025b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
index 92c8d8cb67..479464f389 100644
--- a/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-intel-2025b.eb
+++ b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
@@ -12,7 +12,7 @@ version = '2025.06.001'
 homepage = 'https://elpa.mpcdf.mpg.de/'
 description = "Eigenvalue SoLvers for Petaflop-Applications."
 
-toolchain = {'name': 'intel', 'version': '2025b'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
 source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%s/' % version]
@@ -36,6 +36,9 @@ builddependencies = [
 
 preconfigopts = './autogen.sh && export LDFLAGS="-lm $LDFLAGS" && autoreconf && '
 
+# See https://github.com/marekandreas/elpa/blob/master/documentation/INSTALL.md?plain=1#L600
+prebuildopts = 'sed -i \'s:\\\\$wl:-Wl,:g\' libtool && '
+
 # When building in parallel, the file test_setup_mpi.mod is sometimes
 # used before it is built, leading to an error.  This must be a bug in
 # the makefile affecting parallel builds.

Diff against ELPA-2025.06.001-foss-2025b.eb

easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-foss-2025b.eb

diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-foss-2025b.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
index 189133808c..479464f389 100644
--- a/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-foss-2025b.eb
+++ b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
@@ -12,7 +12,7 @@ version = '2025.06.001'
 homepage = 'https://elpa.mpcdf.mpg.de/'
 description = "Eigenvalue SoLvers for Petaflop-Applications."
 
-toolchain = {'name': 'foss', 'version': '2025b'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
 source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%s/' % version]
@@ -36,6 +36,9 @@ builddependencies = [
 
 preconfigopts = './autogen.sh && export LDFLAGS="-lm $LDFLAGS" && autoreconf && '
 
+# See https://github.com/marekandreas/elpa/blob/master/documentation/INSTALL.md?plain=1#L600
+prebuildopts = 'sed -i \'s:\\\\$wl:-Wl,:g\' libtool && '
+
 # When building in parallel, the file test_setup_mpi.mod is sometimes
 # used before it is built, leading to an error.  This must be a bug in
 # the makefile affecting parallel builds.

Diff against ELPA-2025.01.002-foss-2025a.eb

easybuild/easyconfigs/e/ELPA/ELPA-2025.01.002-foss-2025a.eb

diff --git a/easybuild/easyconfigs/e/ELPA/ELPA-2025.01.002-foss-2025a.eb b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
index 449adfc4cb..479464f389 100644
--- a/easybuild/easyconfigs/e/ELPA/ELPA-2025.01.002-foss-2025a.eb
+++ b/easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb
@@ -7,35 +7,38 @@
 # #
 
 name = 'ELPA'
-version = '2025.01.002'
+version = '2025.06.001'
 
 homepage = 'https://elpa.mpcdf.mpg.de/'
 description = "Eigenvalue SoLvers for Petaflop-Applications."
 
-toolchain = {'name': 'foss', 'version': '2025a'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 toolchainopts = {'openmp': True, 'usempi': True}
 
-source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/release_%s/' % version]
-sources = ['elpa-release_%(version)s.tar.gz']
+source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%s/' % version]
+sources = ['elpa-new_release_%(version)s.tar.gz']
 patches = [
     '%(name)s-2023.05.001_fix_hardcoded_perl_path.patch',
     '%(name)s-2023.05.001_fix_AVX512_support.patch',
 ]
 checksums = [
-    {'elpa-release_2025.01.002.tar.gz': '1a27af959d689a476fe1283fe0b86543d15dbdc4a9bd0778efcdc2b04a2967ca'},
+    {'elpa-new_release_2025.06.001.tar.gz': '3246df23c0e3320a9127da9eb55b604361532027d0b1a84111c4e0d05e687588'},
     {'ELPA-2023.05.001_fix_hardcoded_perl_path.patch':
      '0548105065777a2ed07dde306636251c4f96e555a801647564de37d1ddd7b0b5'},
     {'ELPA-2023.05.001_fix_AVX512_support.patch': 'ecf08b64fe1da432a218040fa45d4ecfbb3269d58cb018b12da5a2d854bf96be'},
 ]
 
 builddependencies = [
-    ('Autotools', '20240712'),
-    ('Python', '3.13.1'),
-    ('Perl', '5.40.0'),
+    ('Autotools', '20250527'),
+    ('Python', '3.13.5'),
+    ('Perl', '5.40.2'),
 ]
 
 preconfigopts = './autogen.sh && export LDFLAGS="-lm $LDFLAGS" && autoreconf && '
 
+# See https://github.com/marekandreas/elpa/blob/master/documentation/INSTALL.md?plain=1#L600
+prebuildopts = 'sed -i \'s:\\\\$wl:-Wl,:g\' libtool && '
+
 # When building in parallel, the file test_setup_mpi.mod is sometimes
 # used before it is built, leading to an error.  This must be a bug in
 # the makefile affecting parallel builds.

Updated software `HDF5-1.14.6-lompi-2025b.eb`

Diff against HDF5-1.14.6-GCC-14.3.0-serial.eb

easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
index 9357060d4b..6f7ca38a76 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
@@ -3,15 +3,14 @@ easyblock = 'CMakeMake'
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
 version = '1.14.6'
-versionsuffix = '-serial'
 
 homepage = 'https://portal.hdfgroup.org/display/support'
 description = """HDF5 is a data model, library, and file format for storing and managing data.
  It supports an unlimited variety of datatypes, and is designed for flexible
  and efficient I/O and for high volume and complex data."""
 
-toolchain = {'name': 'GCC', 'version': '14.3.0'}
-toolchainopts = {'pic': True}
+toolchain = {'name': 'lompi', 'version': '2025b'}
+toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/HDFGroup/hdf5/archive']
 sources = ['hdf5_%(version)s.tar.gz']
@@ -26,18 +25,20 @@ dependencies = [
 ]
 
 preconfigopts = 'export LDFLAGS="$LDFLAGS -pthread" && '
+preconfigopts += 'export RUNPARALLEL="mpirun -np $${NPROCS:=3}" && '
 configopts = ' '.join([
     '-DHDF5_BUILD_CPP_LIB=ON',
     '-DHDF5_BUILD_FORTRAN=ON',
     '-DHDF5_ENABLE_THREADSAFE=ON',
     '-DALLOW_UNSUPPORTED=ON',  # fortran+threadsafe requires unsupported
+    '-DHDF5_ENABLE_PARALLEL=ON',
 ])
 # h5redeploy is shipped in 1.14.6 but not installed by CMake. This will be removed in a future HDF5 release.
 postinstallcmds = [
     "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
 ]
 
-_extra_binaries = ["h5cc", "h5fc"]
+_extra_binaries = ["h5perf", "h5pcc", "h5pfc", "ph5diff"]
 _h5binaries = ["c++", "copy", "debug", "diff", "dump", "import", "jam", "ls", "mkgrp", "perf_serial", "redeploy",
                "repack", "repart", "stat", "unjam"]
 _binaries = ["h5%s" % x for x in _h5binaries] + _extra_binaries

Diff against HDF5-1.14.6-iimpi-2025a.eb

easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-iimpi-2025a.eb

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-iimpi-2025a.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
index 6c064820fd..6f7ca38a76 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-iimpi-2025a.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
@@ -1,3 +1,5 @@
+easyblock = 'CMakeMake'
+
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
 version = '1.14.6'
@@ -7,21 +9,46 @@ description = """HDF5 is a data model, library, and file format for storing and
  It supports an unlimited variety of datatypes, and is designed for flexible
  and efficient I/O and for high volume and complex data."""
 
-toolchain = {'name': 'iimpi', 'version': '2025a'}
+toolchain = {'name': 'lompi', 'version': '2025b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/HDFGroup/hdf5/archive']
 sources = ['hdf5_%(version)s.tar.gz']
 checksums = ['09ee1c671a87401a5201c06106650f62badeea5a3b3941e9b1e2e1e08317357f']
 
+builddependencies = [('CMake', '4.0.3')]
+
 dependencies = [
+    ('libaec', '1.1.4'),
+    ('Perl', '5.40.2'),
     ('zlib', '1.3.1'),
-    ('Szip', '2.1.1'),
 ]
 
+preconfigopts = 'export LDFLAGS="$LDFLAGS -pthread" && '
+preconfigopts += 'export RUNPARALLEL="mpirun -np $${NPROCS:=3}" && '
+configopts = ' '.join([
+    '-DHDF5_BUILD_CPP_LIB=ON',
+    '-DHDF5_BUILD_FORTRAN=ON',
+    '-DHDF5_ENABLE_THREADSAFE=ON',
+    '-DALLOW_UNSUPPORTED=ON',  # fortran+threadsafe requires unsupported
+    '-DHDF5_ENABLE_PARALLEL=ON',
+])
+# h5redeploy is shipped in 1.14.6 but not installed by CMake. This will be removed in a future HDF5 release.
 postinstallcmds = [
-    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5c++',
-    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5pcc',
+    "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
 ]
 
+_extra_binaries = ["h5perf", "h5pcc", "h5pfc", "ph5diff"]
+_h5binaries = ["c++", "copy", "debug", "diff", "dump", "import", "jam", "ls", "mkgrp", "perf_serial", "redeploy",
+               "repack", "repart", "stat", "unjam"]
+_binaries = ["h5%s" % x for x in _h5binaries] + _extra_binaries
+_libs = ["libhdf5%s.%s" % (lib, SHLIB_EXT) for lib in ['', '_cpp', '_fortran', '_hl_cpp', '_hl', '_hl_fortran']]
+
+sanity_check_paths = {
+    'files': [f"bin/{x}" for x in _binaries] + [f"lib/{lib}" for lib in _libs],
+    'dirs': ['include'],
+}
+
+modextravars = {'HDF5_DIR': ''}
+
 moduleclass = 'data'

Diff against HDF5-1.14.6-gompi-2025b.eb

easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-gompi-2025b.eb

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-gompi-2025b.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
index 22a22c7c1d..6f7ca38a76 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-gompi-2025b.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
@@ -9,7 +9,7 @@ description = """HDF5 is a data model, library, and file format for storing and
  It supports an unlimited variety of datatypes, and is designed for flexible
  and efficient I/O and for high volume and complex data."""
 
-toolchain = {'name': 'gompi', 'version': '2025b'}
+toolchain = {'name': 'lompi', 'version': '2025b'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/HDFGroup/hdf5/archive']

Updated software `libxc-7.0.0-llvm-compilers-20.1.8.eb`

Diff against libxc-7.0.0-intel-compilers-2025.2.0.eb

easybuild/easyconfigs/l/libxc/libxc-7.0.0-intel-compilers-2025.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-intel-compilers-2025.2.0.eb b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
index 1041b0c13b..a971cf98c7 100644
--- a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-intel-compilers-2025.2.0.eb
+++ b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
@@ -7,7 +7,7 @@ homepage = 'https://libxc.gitlab.io'
 description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
  The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
 
-toolchain = {'name': 'intel-compilers', 'version': '2025.2.0'}
+toolchain = {'name': 'llvm-compilers', 'version': '20.1.8'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]

Diff against libxc-7.0.0-GCC-14.3.0.eb

easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.3.0.eb

diff --git a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.3.0.eb b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
index 95f59ea7b1..a971cf98c7 100644
--- a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.3.0.eb
+++ b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
@@ -7,7 +7,7 @@ homepage = 'https://libxc.gitlab.io'
 description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
  The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
 
-toolchain = {'name': 'GCC', 'version': '14.3.0'}
+toolchain = {'name': 'llvm-compilers', 'version': '20.1.8'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]

Diff against libxc-7.0.0-GCC-14.2.0.eb

easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.2.0.eb

diff --git a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.2.0.eb b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
index e9cb972bd5..a971cf98c7 100644
--- a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.2.0.eb
+++ b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
@@ -7,15 +7,15 @@ homepage = 'https://libxc.gitlab.io'
 description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
  The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
 
-toolchain = {'name': 'GCC', 'version': '14.2.0'}
+toolchain = {'name': 'llvm-compilers', 'version': '20.1.8'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77']
 
 builddependencies = [
-    ('CMake', '3.31.3'),
-    ('Perl', '5.40.0'),
+    ('CMake', '3.31.8'),
+    ('Perl', '5.40.2'),
 ]
 
 local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

Updated software `QuantumESPRESSO-7.5-lfoss-2025b.eb`

Diff against QuantumESPRESSO-7.5-foss-2025b.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
index 5e370ed0bf..6ad8a6dd97 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
@@ -8,7 +8,7 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 '''
 
-toolchain = {'name': 'foss', 'version': '2025b'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 
 toolchainopts = {
     'usempi': True,
@@ -86,7 +86,10 @@ build_shared_libs = False
 with_scalapack = True
 with_fox = True
 with_gipaw = True
-with_d3q = True
+# Will hit a error: loc(".../7.5/lfoss-2023b/qe-7.5/external/d3q/src/d3_shuffle.f90":190:1):
+#  .../LLVM/20.1.5/GCCcore-13.2.0/llvm-project-20.1.5.src/flang/lib/Lower/CallInterface.cpp:1115:
+# not yet implemented: VOLATILE in procedure interface
+with_d3q = False
 with_qmcpack = True
 
 test_suite_threshold = 0.98

Diff against QuantumESPRESSO-7.5-foss-2025a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025a.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
index 5825836136..6ad8a6dd97 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
@@ -8,7 +8,7 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 '''
 
-toolchain = {'name': 'foss', 'version': '2025a'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 
 toolchainopts = {
     'usempi': True,
@@ -69,13 +69,13 @@ for _provider, _owner, _repo, _commit, _name in _github_repos:
     })
 
 builddependencies = [
-    ('M4', '1.4.19'),
-    ('CMake', '3.31.3'),
-    ('pkgconf', '2.3.0'),
+    ('M4', '1.4.20'),
+    ('CMake', '3.31.8'),
+    ('pkgconf', '2.4.3'),
 ]
 dependencies = [
     ('HDF5', '1.14.6'),
-    ('ELPA', '2025.01.002'),
+    ('ELPA', '2025.06.001'),
     ('libxc', '7.0.0'),
 ]
 
@@ -86,7 +86,10 @@ build_shared_libs = False
 with_scalapack = True
 with_fox = True
 with_gipaw = True
-with_d3q = True
+# Will hit a error: loc(".../7.5/lfoss-2023b/qe-7.5/external/d3q/src/d3_shuffle.f90":190:1):
+#  .../LLVM/20.1.5/GCCcore-13.2.0/llvm-project-20.1.5.src/flang/lib/Lower/CallInterface.cpp:1115:
+# not yet implemented: VOLATILE in procedure interface
+with_d3q = False
 with_qmcpack = True
 
 test_suite_threshold = 0.98

Diff against QuantumESPRESSO-7.4-foss-2024a-minimal.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
index 378170ec51..6ad8a6dd97 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
@@ -1,151 +1,82 @@
-# This compiles QuantumESPRESSSO with minimal dependencies, the module
-# is intended to be used with the koopmans module, where a forked
-# version of qe-utils is used and doesn't support all the QE
-# dependencies when configuring with CMake.
-
 name = 'QuantumESPRESSO'
-version = '7.4'
-versionsuffix = '-minimal'
+version = '7.5'
 
 homepage = 'https://www.quantum-espresso.org'
-description = """Quantum ESPRESSO  is an integrated suite of computer codes
+description = '''Quantum ESPRESSO  is an integrated suite of computer codes
 for electronic-structure calculations and materials modeling at the nanoscale.
 It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
-"""
+'''
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'lfoss', 'version': '2025b'}
 
 toolchainopts = {
-    "usempi": True,
-    "openmp": True,
+    'usempi': True,
+    'openmp': True,
 }
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
-local_lapack_hash = "12d825396fcef1e0a1b27be9f119f9e554621e55"
-local_mbd_hash = "89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd"
-local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
-local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
-# Different from the one at tag qe-7.4, see https://github.com/anharmonic/d3q/issues/22
-local_d3q_hash = "808acbaf012468f42147d8d6af452ec64b9e5ab0"
-# Different from the one at tag qe-7.4
-local_qe_gipaw_hash = "9b2ae1a46cae045cc04ef02c1072f2e1e74873b2"
-local_qmcpack_hash = "f72ab25fa4ea755c1b4b230ae8074b47d5509c70"
-local_w90_hash = "1d6b187374a2d50b509e5e79e2cab01a79ff7ce1"
-
+_lapack_hash = '12d825396fcef1e0a1b27be9f119f9e554621e55'
+_mbd_hash = '89a3cc199c0a200c9f0f688c3229ef6b9a8d63bd'
+_devxlib_hash = 'a6b89ef77b1ceda48e967921f1f5488d2df9226d'
+_fox_hash = '3453648e6837658b747b895bb7bef4b1ed2eac40'
+# Different from the one at tag qe-7.5, see https://github.com/anharmonic/d3q/issues/30
+# Compiling on top of 168313d9 results in an undefined reference to `zgemm3m_` requires the commit after to work
+_d3q_hash = 'fba772c180a8956227f0df077b841ec3039c610a'
+_qe_gipaw_hash = '717e55c36f28c512d232321adb10d5a66d3e1072'
+_qmcpack_hash = 'f72ab25fa4ea755c1b4b230ae8074b47d5509c70'
+_w90_hash = '1d6b187374a2d50b509e5e79e2cab01a79ff7ce1'
 
 sources = [
     {
-        "filename": "q-e-qe-%(version)s.tar.gz",
-        "extract_cmd": "mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_",
-        "source_urls": ["https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s"],
-    },
-    {
-        "filename": f"lapack-{local_lapack_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/Reference-LAPACK",
-            "repo_name": "lapack",
-            "commit": local_lapack_hash,
-        },
-    },
-    {
-        "filename": f"mbd-{local_mbd_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/libmbd",
-            "repo_name": "libmbd",
-            "commit": local_mbd_hash,
-            'clone_into': 'mbd',
-        },
-    },
-    {
-        "filename": f"devxlib-{local_devxlib_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://gitlab.com/max-centre/components",
-            "repo_name": "devicexlib",
-            "commit": local_devxlib_hash,
-            'clone_into': 'devxlib',
-        },
-    },
-    {
-        "filename": f"d3q-{local_d3q_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/anharmonic",
-            "repo_name": "d3q",
-            "commit": local_d3q_hash,
-        },
-    },
-    {
-        "filename": f"fox-{local_fox_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/pietrodelugas",
-            "repo_name": "fox",
-            "commit": local_fox_hash,
-        },
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+        'source_urls': ['https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s'],
     },
-    {
-        "filename": f"qe-gipaw-{local_qe_gipaw_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/dceresoli",
-            "repo_name": "qe-gipaw",
-            "commit": local_qe_gipaw_hash,
-        },
-    },
-    {
-        "filename": f"pw2qmcpack-{local_qmcpack_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/QMCPACK",
-            "repo_name": "pw2qmcpack",
-            "commit": local_qmcpack_hash,
-        },
-    },
-    {
-        "filename": f"wannier90-{local_w90_hash[:8]}.tar.xz",
-        "git_config": {
-            "url": "https://github.com/wannier-developers",
-            "repo_name": "wannier90",
-            "commit": local_w90_hash,
-        },
-    },
-]
-patches = [
-    # sourcepath needed for patches applied outside the first `finalpath` directory
-    {'name': 'QuantumESPRESSO-7.4-d3q.patch', 'sourcepath': '../'},
-    {'name': 'QuantumESPRESSO-7.4-parallel-symmetrization.patch'},
 ]
 checksums = [
-    {'q-e-qe-7.4.tar.gz':
-     'b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104'},
-    {'lapack-12d82539.tar.xz':
-     '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'},
-    {'mbd-89a3cc19.tar.xz':
-     'd026bf0e9334874670a23cd854f445baac003d4f099afa46bab667bc67abb450'},
-    {'devxlib-a6b89ef7.tar.xz':
-     '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'},
-    {'d3q-808acbaf.tar.xz':
-     '8e42c946c33b90094ad16c3fd545f00a6801958880dfc5e5274759126a4b193c'},
-    {'fox-3453648e.tar.xz':
-     'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'},
-    {'qe-gipaw-9b2ae1a4.tar.xz':
-     '29e6edfda8ee71c12683b1dfce4a29c5fff8aa9046b0a8085441dce01d084475'},
-    {'pw2qmcpack-f72ab25f.tar.xz':
-     'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'},
-    {'wannier90-1d6b1873.tar.xz':
-     '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
-    {'QuantumESPRESSO-7.4-d3q.patch':
-     '1f1686365fbf0cc56f634e072a92b3d336fe454348e514d0b4136d447f0d4923'},
-    {'QuantumESPRESSO-7.4-parallel-symmetrization.patch':
-     'e11ac954fa2289a3b453e86871a819a78972e94681f08425ec35dc51a908f7d2'},
+    {'q-e-qe-7.5.tar.gz': '7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8'},
+    {'lapack-12d82539.tar.xz': '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'},
+    {'mbd-89a3cc19.tar.xz': 'd026bf0e9334874670a23cd854f445baac003d4f099afa46bab667bc67abb450'},
+    {'devxlib-a6b89ef7.tar.xz': '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'},
+    {'d3q-fba772c1.tar.xz': '184e1e171c34e4f30952c082c39c3fdab2b7a25b2f7cd19e522b55f45ac1215b'},
+    {'fox-3453648e.tar.xz': 'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'},
+    {'qe-gipaw-717e55c3.tar.xz': '10e1ec9cda0e5480f708c08ff65b216f7611b0378a225133116c5884b3424a33'},
+    {'pw2qmcpack-f72ab25f.tar.xz': 'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'},
+    {'wannier90-1d6b1873.tar.xz': '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+]
+
+_github_repos = [
+    ('github', 'Reference-LAPACK', 'lapack', _lapack_hash, 'lapack'),
+    ('github', 'libmbd', 'libmbd', _mbd_hash, 'mbd'),
+    ('gitlab', 'max-centre/components', 'devicexlib', _devxlib_hash, 'devxlib'),
+    ('github', 'anharmonic', 'd3q', _d3q_hash, 'd3q'),
+    ('github', 'pietrodelugas', 'fox', _fox_hash, 'fox'),
+    ('github', 'dceresoli', 'qe-gipaw', _qe_gipaw_hash, 'qe-gipaw'),
+    ('github', 'QMCPACK', 'pw2qmcpack', _qmcpack_hash, 'pw2qmcpack'),
+    ('github', 'wannier-developers', 'wannier90', _w90_hash, 'wannier90'),
 ]
 
+for _provider, _owner, _repo, _commit, _name in _github_repos:
+    sources.append({
+        'filename': '%s-%s.tar.xz' % (_name, _commit[:8]),
+        'git_config': {
+            'url': f'https://{_provider}.com/{_owner}',
+            'repo_name': _repo,
+            'commit': _commit,
+            'clone_into': _name,
+        },
+    })
+
 builddependencies = [
-    ('M4', '1.4.19'),
-    ('CMake', '3.29.3'),
-    ('pkgconf', '2.2.0'),
+    ('M4', '1.4.20'),
+    ('CMake', '3.31.8'),
+    ('pkgconf', '2.4.3'),
 ]
 dependencies = [
-    # ('HDF5', '1.14.5'),
-    # ('ELPA', '2024.05.001'),
-    # ('libxc', '6.2.2'),
+    ('HDF5', '1.14.6'),
+    ('ELPA', '2025.06.001'),
+    ('libxc', '7.0.0'),
 ]
 
 # Disabled because of
@@ -153,17 +84,16 @@ dependencies = [
 # https://github.com/anharmonic/d3q/issues/15
 build_shared_libs = False
 with_scalapack = True
-with_fox = False
-with_gipaw = False
+with_fox = True
+with_gipaw = True
+# Will hit a error: loc(".../7.5/lfoss-2023b/qe-7.5/external/d3q/src/d3_shuffle.f90":190:1):
+#  .../LLVM/20.1.5/GCCcore-13.2.0/llvm-project-20.1.5.src/flang/lib/Lower/CallInterface.cpp:1115:
+# not yet implemented: VOLATILE in procedure interface
 with_d3q = False
-with_qmcpack = False
+with_qmcpack = True
 
-moduleclass = "chem"
-
-test_suite_threshold = (
-    0.98
-)
-test_suite_max_failed = (
-    5  # Allow for some flaky tests (failed due to strict thresholds)
-)
+test_suite_threshold = 0.98
+test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
 test_suite_allow_failures = []
+
+moduleclass = 'chem'

Thyre · 2025-11-12T17:16:35Z

Test report by @Thyre
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
SUCCESS
Build succeeded for 2 out of 2 (total: 4 mins 13 secs) (1 easyconfigs in total)
datenlager - Linux Ubuntu 24.04, x86_64, AMD Ryzen 7 3700X 8-Core Processor, Python 3.12.3
See https://gist.github.com/Thyre/7076946950aa9727e7977b47c4ecb932 for a full test report.

easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb

boegel · 2025-11-22T20:54:32Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
FAILED
Build succeeded for 3 out of 5 (total: 37 mins 24 secs) (4 easyconfigs in total)
node4226.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/f806aa967af17b0dc6858b168f1e63ed for a full test report.

boegel · 2025-11-22T20:58:28Z

configure for ELPA failed on AMD Genoa (Zen 4) with:

checking whether we can compile AVX gcc intrinsics in C... no
configure: error: Could not compile a test program with AVX, try with --disable-avx, or adjust the C compiler or CFLAGS. Possibly (some of) the flags "  -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -msse4a -msha -maes -mavx -mfma -mavx2 -mavx512f -mavx512cd -mavx512vl -mavx512bw -mavx512dq -mavx512ifma -mavx512vbmi " solve this issue

config.log shows:

configure:20976: checking whether we can compile AVX gcc intrinsics in C
configure:20989: mpicc -c -O2 -march=x86-64 -mtune=generic -fopenmp -Wno-unused-command-line-argument -Wno-error=int-conversion -I/software/Python/3.13.5-GCCcore-14.3.0/include -I/software/FFTW.MPI/3.3.10-lompi-2025b/include -I/software/FlexiBLAS/3.4.5-llvm-compilers-20.1.8/include -I/software/FlexiBLAS/3.4.5-llvm-compilers-20.1.8/include/flexiblas conftest.c >&5
conftest.c:69:19: error: always_inline function '_mm256_load_pd' requires target feature 'avx', but would be inlined into function 'main' that is compiled without support for 'avx'
   69 |    __m256d a1_1 = _mm256_load_pd(q);
      |                   ^
conftest.c:69:19: error: AVX vector return of type '__m256d' (vector of 4 'double' values) without 'avx' enabled changes the ABI
2 errors generated.

Thyre · 2025-11-22T21:46:03Z

configure for ELPA failed on AMD Genoa (Zen 4) with:

checking whether we can compile AVX gcc intrinsics in C... no
configure: error: Could not compile a test program with AVX, try with --disable-avx, or adjust the C compiler or CFLAGS. Possibly (some of) the flags "  -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -msse4a -msha -maes -mavx -mfma -mavx2 -mavx512f -mavx512cd -mavx512vl -mavx512bw -mavx512dq -mavx512ifma -mavx512vbmi " solve this issue

config.log shows:

configure:20976: checking whether we can compile AVX gcc intrinsics in C
configure:20989: mpicc -c -O2 -march=x86-64 -mtune=generic -fopenmp -Wno-unused-command-line-argument -Wno-error=int-conversion -I/software/Python/3.13.5-GCCcore-14.3.0/include -I/software/FFTW.MPI/3.3.10-lompi-2025b/include -I/software/FlexiBLAS/3.4.5-llvm-compilers-20.1.8/include -I/software/FlexiBLAS/3.4.5-llvm-compilers-20.1.8/include/flexiblas conftest.c >&5
conftest.c:69:19: error: always_inline function '_mm256_load_pd' requires target feature 'avx', but would be inlined into function 'main' that is compiled without support for 'avx'
   69 |    __m256d a1_1 = _mm256_load_pd(q);
      |                   ^
conftest.c:69:19: error: AVX vector return of type '__m256d' (vector of 4 'double' values) without 'avx' enabled changes the ABI
2 errors generated.

Hm, where do the generic -march=x86-64 -mtune=generic come from? Without any optimization, I'm not surprised that AVX code cannot build...

Edit:

Ah, we explicitly set it in the EasyConfig...

+    # libtool runs a flang command to determine which flags to use. When `-march=native` is used this causes
+    # undesired output to be picked up by libtool, eg `-lwp` that then gets added to the link line and errors out due
+    # to an unknown library. Setting `optarch` to `GENERIC` avoids passing `-march=native`.
+    'optarch': 'GENERIC',

boegel · 2025-11-23T09:30:22Z

I tested this on Arm Neoverse V1, and QuantumESPRESSO build is failing with this error:

ld.lld: error: undefined symbol: __trampoline_setup
...
flang-20: error: linker command failed with exit code 1 (use -v to see invocation)

This is on top of easybuild-framework commit 31a27c6ad2bb08437d95808fc0155b4196cafe4a (from easybuilders/easybuild-framework#4914).

I'll upload a full test report for this to provide more details, but maybe this rings a bell for @Crivella?

This probably shouldn't block this PR, we can follow-up in an issue/subsequent PR...

easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb

Thyre · 2025-11-23T10:42:41Z

I tested this on Arm Neoverse V1, and QuantumESPRESSO build is failing with this error:
ld.lld: error: undefined symbol: __trampoline_setup

...

flang-20: error: linker command failed with exit code 1 (use -v to see invocation)

@boegel: This LLVM issue is probably related: llvm/llvm-project#141147

We might be able to backport the patch from llvm/llvm-project#144710

boegel · 2025-11-23T12:47:51Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
FAILED
Build succeeded for 3 out of 4 (total: 1 hour 1 min 59 secs) (4 easyconfigs in total)
aarch64-neoverse-v1-node1.int.aws-rocky88-202310.eessi.io - Linux Rocky Linux 8.10, AArch64, ARM UNKNOWN (neoverse_v1), Python 3.6.8
See https://gist.github.com/boegel/bd7c6caf7613f0fdf44087096e5f1ba1 for a full test report.

boegel · 2025-11-23T15:06:49Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
FAILED
Build succeeded for 2 out of 4 (total: 34 mins 16 secs) (4 easyconfigs in total)
node4226.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/e941cb3f05aa800b445057ce19977eaf for a full test report.

Thyre · 2025-11-24T14:53:58Z

With #24661

Test report by @Thyre
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
SUCCESS
Build succeeded for 4 out of 4 (total: 1 hour 29 mins 21 secs) (4 easyconfigs in total)
jrc0901.jureca - Linux Rocky Linux 9.6, AArch64, ARM UNKNOWN (neoverse_v2), 1 x NVIDIA NVIDIA GH200 480GB, 580.95.05, Python 3.9.21
See https://gist.github.com/Thyre/06d9299a0985e85c1d6bf2a6e9ae7c07 for a full test report.

Thyre · 2025-11-24T14:55:48Z

@boegel, can you try Neoverse V1 again after rebuilding LLVM with #24661?

Thyre · 2025-11-24T15:26:31Z

Test report by @Thyre
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
FAILED
Build succeeded for 2 out of 4 (total: 9 mins 53 secs) (4 easyconfigs in total)
Linux - Linux Arch Linux UNKNOWN, x86_64, AMD Ryzen 7 7800X3D 8-Core Processor (zen4), 1 x AMD Navi 48 [Radeon RX 9070/9070 XT/9070 GRE] (device id: 0x7550, gfx: gfx1201, driver: Linuxversion6.17.8-arch1-1(linux@archlinux)(gcc(GCC)15.2.120251112,GNUld(GNUBinutils)2.45.1)#1SMPPREEMPT_DYNAMICFri,14Nov202506:54:20+0000), 1 x AMD Raphael (device id: 0x164e, gfx: gfx1036, driver: Linuxversion6.17.8-arch1-1(linux@archlinux)(gcc(GCC)15.2.120251112,GNUld(GNUBinutils)2.45.1)#1SMPPREEMPT_DYNAMICFri,14Nov202506:54:20+0000), Python 3.13.7
See https://gist.github.com/Thyre/d435dd29883e325b83fedfec80d70863 for a full test report.

Thyre · 2025-11-24T16:33:36Z

Autoconf recognizes this as a valid linker flag, due to their Fortran library check being broken:

-target-feature -lwp

one would need to patch Autoconf to work around this forever. If we only care about ELPA, we can sed the -lwp from FCFLAGS before building.

Thyre · 2025-11-24T18:07:28Z

Autoconf recognizes this as a valid linker flag, due to their Fortran library check being broken:
-target-feature -lwp
one would need to patch Autoconf to work around this forever. If we only care about ELPA, we can sed the -lwp from FCFLAGS before building.

@Crivella, @boegel Fixed in #24669

Thyre · 2025-11-24T19:45:29Z

With ELPA built with PR above (see easybuilders/easybuild-easyblocks#3759 (comment))

Test report by @Thyre
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
SUCCESS
Build succeeded for 1 out of 1 (total: 33 mins 24 secs) (1 easyconfigs in total)
Linux - Linux Arch Linux UNKNOWN, x86_64, AMD Ryzen 7 7800X3D 8-Core Processor (zen4), 1 x AMD Navi 48 [Radeon RX 9070/9070 XT/9070 GRE] (device id: 0x7550, gfx: gfx1201, driver: Linuxversion6.17.8-arch1-1(linux@archlinux)(gcc(GCC)15.2.120251112,GNUld(GNUBinutils)2.45.1)#1SMPPREEMPT_DYNAMICFri,14Nov202506:54:20+0000), 1 x AMD Raphael (device id: 0x164e, gfx: gfx1036, driver: Linuxversion6.17.8-arch1-1(linux@archlinux)(gcc(GCC)15.2.120251112,GNUld(GNUBinutils)2.45.1)#1SMPPREEMPT_DYNAMICFri,14Nov202506:54:20+0000), Python 3.13.7
See https://gist.github.com/Thyre/3c80c4888f65e1a58d44f1b6ad9fb355 for a full test report.

Co-authored-by: Kenneth Hoste <[email protected]>

Crivella · 2025-11-26T19:59:39Z

Tested with FW PR at easybuilders/easybuild-framework@232ef0b

Test report by @Crivella
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3759
SUCCESS
Build succeeded for 4 out of 4 (total: 1 hour 50 mins 20 secs) (4 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.14
See https://gist.github.com/Crivella/e40f8c0956fde18d2c87cf0723366fd9 for a full test report.

boegel · 2025-11-30T12:25:24Z

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3579
FAILED
Build succeeded for 2 out of 4 (total: 33 mins 26 secs) (4 easyconfigs in total)
node4213.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/b3aec9f03dc710264e3263aef7d7b84f for a full test report.

Crivella · 2025-12-01T09:06:44Z

easyblock 3579 used instead of 3759

Test report by @boegel
Using easyblocks from PR(s) easybuilders/easybuild-easyblocks#3579
FAILED
Build succeeded for 2 out of 4 (total: 33 mins 26 secs) (4 easyconfigs in total)
node4213.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/b3aec9f03dc710264e3263aef7d7b84f for a full test report.

Add files for compiling QE with lfoss TC 2025b

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Thyre added the 2025b issues & PRs related to 2025b common toolchains label Nov 10, 2025

Remove test CMD until tested

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github-actions bot removed the 2025b issues & PRs related to 2025b common toolchains label Nov 11, 2025

Crivella changed the title ~~{math,data,chem}[lfoss/2023b] Add files for compiling QE with lfoss TC 2023b~~ {math,data,chem}[lfoss/2025b] Add files for compiling QE with lfoss TC 2025b Nov 11, 2025

Crivella added the 2025b issues & PRs related to 2025b common toolchains label Nov 11, 2025

Problem with CMake 4

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Thyre mentioned this pull request Nov 12, 2025

add patch to LLVM 20.1.x easyconfig to fix bindc commonblocks in fortran compilation #24495

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Thyre added the 2025b issues & PRs related to 2025b common toolchains label Nov 19, 2025

boegel requested changes Nov 22, 2025

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Thyre mentioned this pull request Nov 23, 2025

add patch to LLVM 20.1.8 to always link compiler-rt to flang after libgcc #24661

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Thyre mentioned this pull request Nov 24, 2025

add patch to Autoconf 2.72 to ignore -target-feature flags when determining Fortran libraries #24669

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Update easybuild/easyconfigs/e/ELPA/ELPA-2025.06.001-lfoss-2025b.eb

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Co-authored-by: Kenneth Hoste <[email protected]>

github-actions bot removed the 2025b issues & PRs related to 2025b common toolchains label Nov 26, 2025

Test removing lld_undefined_version and optarch=GENERIC

b65b6ab

boegel mentioned this pull request Nov 26, 2025

QuantumESPRESSO tests pinned to single core easybuilders/easybuild-easyblocks#3650

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This was referenced Nov 27, 2025

{toolchain}[system/system] lompi v2025b, lmpich v2025b, llvm-compilers v20.1.8 #24481

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{lang,toolchain}[lfbf/2025b,system/system] lfbf v2025b, SciPy-bundle v2025.07 #24482

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{toolchain}[lfoss/2025b] Add files for lfoss toolchain 2025b #24514

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{math,data,chem}[lfoss/2025b] Add files for compiling QE with lfoss TC 2025b #24516

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Updated software ELPA-2025.06.001-lfoss-2025b.eb

Updated software HDF5-1.14.6-lompi-2025b.eb

Updated software libxc-7.0.0-llvm-compilers-20.1.8.eb

Updated software QuantumESPRESSO-7.5-lfoss-2025b.eb

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Updated software `ELPA-2025.06.001-lfoss-2025b.eb`

Updated software `HDF5-1.14.6-lompi-2025b.eb`

Updated software `libxc-7.0.0-llvm-compilers-20.1.8.eb`

Updated software `QuantumESPRESSO-7.5-lfoss-2025b.eb`

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