{chem}[NVHPC/25.3-CUDA-12.8.0] QuantumESPRESSO v7.5, FFTW v3.3.10, HDF5 v1.14.5, ... by pavelToman · Pull Request #25125 · easybuilders/easybuild-easyconfigs

pavelToman · 2026-01-22T11:43:18Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#571
requires:

…TW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb, HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb, libxc-7.0.0-NVHPC-25.3-CUDA-12.8.0.eb and patches: HDF5-1.14.5_m4-aclocal-fix.patch

github-actions · 2026-01-22T11:44:08Z

Updated software `FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb`

Diff against FFTW-3.3.10-intel-compilers-2025.2.0.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2025.2.0.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2025.2.0.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
index 978a1d4f90..ec4fa1ef58 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2025.2.0.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
@@ -5,22 +5,16 @@ homepage = 'https://www.fftw.org'
 description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
 in one or more dimensions, of arbitrary input size, and of both real and complex data."""
 
-toolchain = {'name': 'intel-compilers', 'version': '2025.2.0'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
 
-# no quad precision, requires GCC v4.6 or higher
-# see also
-# https://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
+# nvc do not support nonstandard __float128
 with_quad_prec = False
 
-# compilation fails on AMD systems when configuring with --enable-avx-128-fma,
-# because Intel compilers do not support FMA4 instructions
-use_fma4 = False
-
 runtest = 'check'
 
 moduleclass = 'numlib'

Diff against FFTW-3.3.10-llvm-compilers-20.1.8.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-llvm-compilers-20.1.8.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-llvm-compilers-20.1.8.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
index 8b672b9500..ec4fa1ef58 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-llvm-compilers-20.1.8.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
@@ -5,15 +5,14 @@ homepage = 'https://www.fftw.org'
 description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
 in one or more dimensions, of arbitrary input size, and of both real and complex data."""
 
-toolchain = {'name': 'llvm-compilers', 'version': '20.1.8'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
 
-# not supported for LLVM compilers
-# build fails with: configure: error: gcc 4.6 or later required for quad precision support
+# nvc do not support nonstandard __float128
 with_quad_prec = False
 
 runtest = 'check'

Diff against FFTW-3.3.10-GCC-14.3.0.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-14.3.0.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-14.3.0.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
index 663ed7191b..ec4fa1ef58 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-14.3.0.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb
@@ -5,13 +5,16 @@ homepage = 'https://www.fftw.org'
 description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
 in one or more dimensions, of arbitrary input size, and of both real and complex data."""
 
-toolchain = {'name': 'GCC', 'version': '14.3.0'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]
 sources = [SOURCELOWER_TAR_GZ]
 checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
 
+# nvc do not support nonstandard __float128
+with_quad_prec = False
+
 runtest = 'check'
 
 moduleclass = 'numlib'

Updated software `HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb`

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

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

diff --git a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
index f6c9c5fa55..0d246428f5 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-lompi-2025b.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -1,54 +1,33 @@
-easyblock = 'CMakeMake'
-
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
-version = '1.14.6'
+version = '1.14.5'
 
 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': 'lompi', 'version': '2025b'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 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')]
+patches = ['HDF5-1.14.5_m4-aclocal-fix.patch']
+checksums = [
+    {'hdf5_1.14.5.tar.gz': 'c83996dc79080a34e7b5244a1d5ea076abfd642ec12d7c25388e2fdd81d26350'},
+    {'HDF5-1.14.5_m4-aclocal-fix.patch': 'ac6a634385528daf249aaa7183980d21f847f75697de4cf7098430e6b00af021'},
+]
 
 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.
+configopts = '--disable-nonstandard-feature-float16'
+
 postinstallcmds = [
-    "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
+    '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',
 ]
 
-_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': '%(installdir)s'}
-
 moduleclass = 'data'

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/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
index bfb9defba6..0d246428f5 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-GCC-14.3.0-serial.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -1,53 +1,33 @@
-easyblock = 'CMakeMake'
-
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
-version = '1.14.6'
-versionsuffix = '-serial'
+version = '1.14.5'
 
 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': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
+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')]
+patches = ['HDF5-1.14.5_m4-aclocal-fix.patch']
+checksums = [
+    {'hdf5_1.14.5.tar.gz': 'c83996dc79080a34e7b5244a1d5ea076abfd642ec12d7c25388e2fdd81d26350'},
+    {'HDF5-1.14.5_m4-aclocal-fix.patch': 'ac6a634385528daf249aaa7183980d21f847f75697de4cf7098430e6b00af021'},
+]
 
 dependencies = [
-    ('libaec', '1.1.4'),
-    ('Perl', '5.40.2'),
     ('zlib', '1.3.1'),
+    ('Szip', '2.1.1'),
 ]
 
-preconfigopts = 'export LDFLAGS="$LDFLAGS -pthread" && '
-configopts = ' '.join([
-    '-DHDF5_BUILD_CPP_LIB=ON',
-    '-DHDF5_BUILD_FORTRAN=ON',
-    '-DHDF5_ENABLE_THREADSAFE=ON',
-    '-DALLOW_UNSUPPORTED=ON',  # fortran+threadsafe requires unsupported
-])
-# h5redeploy is shipped in 1.14.6 but not installed by CMake. This will be removed in a future HDF5 release.
+configopts = '--disable-nonstandard-feature-float16'
+
 postinstallcmds = [
-    "cp ../hdf5*/bin/h5redeploy.in %(installdir)s/bin/h5redeploy && chmod +x %(installdir)s/bin/h5redeploy",
+    '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',
 ]
 
-_extra_binaries = ["h5cc", "h5fc"]
-_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': '%(installdir)s'}
-
 moduleclass = 'data'

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/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
index 6c064820fd..0d246428f5 100644
--- a/easybuild/easyconfigs/h/HDF5/HDF5-1.14.6-iimpi-2025a.eb
+++ b/easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -1,24 +1,30 @@
 name = 'HDF5'
 # Note: Odd minor releases are only RCs and should not be used.
-version = '1.14.6'
+version = '1.14.5'
 
 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': 'iimpi', 'version': '2025a'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/HDFGroup/hdf5/archive']
 sources = ['hdf5_%(version)s.tar.gz']
-checksums = ['09ee1c671a87401a5201c06106650f62badeea5a3b3941e9b1e2e1e08317357f']
+patches = ['HDF5-1.14.5_m4-aclocal-fix.patch']
+checksums = [
+    {'hdf5_1.14.5.tar.gz': 'c83996dc79080a34e7b5244a1d5ea076abfd642ec12d7c25388e2fdd81d26350'},
+    {'HDF5-1.14.5_m4-aclocal-fix.patch': 'ac6a634385528daf249aaa7183980d21f847f75697de4cf7098430e6b00af021'},
+]
 
 dependencies = [
     ('zlib', '1.3.1'),
     ('Szip', '2.1.1'),
 ]
 
+configopts = '--disable-nonstandard-feature-float16'
+
 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',

Updated software `libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.eb`

Diff against libxc-7.0.0-llvm-compilers-20.1.8.eb

easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb

diff --git a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.eb
index a971cf98c7..d8f5ad6716 100644
--- a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-llvm-compilers-20.1.8.eb
+++ b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.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': 'llvm-compilers', 'version': '20.1.8'}
+toolchain = {'name': 'nvidia-compilers', 'version': '25.3-CUDA-12.8.0'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77']
 
 builddependencies = [
-    ('CMake', '3.31.8'),
-    ('Perl', '5.40.2'),
+    ('CMake', '3.31.3'),
+    ('Perl', '5.40.0'),
 ]
 
 local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

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-nvidia-compilers-25.3-CUDA-12.8.0.eb
index 1041b0c13b..d8f5ad6716 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-nvidia-compilers-25.3-CUDA-12.8.0.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': 'intel-compilers', 'version': '2025.2.0'}
+toolchain = {'name': 'nvidia-compilers', 'version': '25.3-CUDA-12.8.0'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77']
 
 builddependencies = [
-    ('CMake', '3.31.8'),
-    ('Perl', '5.40.2'),
+    ('CMake', '3.31.3'),
+    ('Perl', '5.40.0'),
 ]
 
 local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

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-nvidia-compilers-25.3-CUDA-12.8.0.eb
index 95f59ea7b1..d8f5ad6716 100644
--- a/easybuild/easyconfigs/l/libxc/libxc-7.0.0-GCC-14.3.0.eb
+++ b/easybuild/easyconfigs/l/libxc/libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.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': '14.3.0'}
+toolchain = {'name': 'nvidia-compilers', 'version': '25.3-CUDA-12.8.0'}
 
 source_urls = ['https://gitlab.com/%(name)s/%(name)s/-/archive/%(version)s/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['8d4e343041c9cd869833822f57744872076ae709a613c118d70605539fb13a77']
 
 builddependencies = [
-    ('CMake', '3.31.8'),
-    ('Perl', '5.40.2'),
+    ('CMake', '3.31.3'),
+    ('Perl', '5.40.0'),
 ]
 
 local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

Updated software `QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb`

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

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

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb
index 9a93f8ab36..e4f4bdcd49 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -8,21 +8,14 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 '''
 
-toolchain = {'name': 'lfoss', 'version': '2025b'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+toolchainopts = {'usempi': True, 'openmp': True}
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
-_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'
@@ -36,10 +29,8 @@ sources = [
 ]
 checksums = [
     {'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'},
@@ -47,10 +38,8 @@ checksums = [
 ]
 
 _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'),
@@ -69,31 +58,53 @@ for _provider, _owner, _repo, _commit, _name in _github_repos:
     })
 
 builddependencies = [
-    ('M4', '1.4.20'),
-    ('CMake', '3.31.8'),
-    ('pkgconf', '2.4.3'),
+    ('M4', '1.4.19'),
+    ('CMake', '3.31.3'),
+    ('pkgconf', '2.3.0'),
+    ('Python', '3.13.1'),  # required for tests
 ]
 dependencies = [
-    ('HDF5', '1.14.6'),
+    ('FFTW', '3.3.10'),
+    ('HDF5', '1.14.5'),
     ('ELPA', '2025.06.002'),
     ('libxc', '7.0.0'),
 ]
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
+with_cuda = True
+# ELPA needs scalapack (should pick NVScaLAPACK)
 with_scalapack = True
-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
+# QE-GIPAW requires -DQE_ENABLE_FOX=ON
+with_fox = True
 with_qmcpack = True
+# D3Q is CPU-only and its source conflicts with global CUDA/OpenACC compiler flags in QE-7.5.
+with_d3q = False
+
+# QE test-step MPI binding check breaks with NVHPC/HPC-X (no OpenMPI module loaded)
+test_mpi_socket_binding = False
+# fix mpi problem during the tests:
+#  hwloc_set_cpubind returned "Error" for bitmap "0"
+pretestopts = (
+    "export OMPI_MCA_hwloc_base_binding_policy=none && "
+    "export OMPI_MCA_rmaps_base_oversubscribe=1 && "
+)
 
-test_suite_threshold = 0.98
+test_suite_nprocs = 1
+test_suite_threshold = 0.9
 test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+test_suite_allow_failures = [
+    # test cases that are CPU-only / not GPU-ported
+    "system--cp_al_edft--Al",
+    "system--cp_al_edft--Al.uspp",
+    "system--cp_cluster--cluster4",
+    "system--cp_cluster--cluster6",
+    "system--cp_sio2--sio2-us-lda-cg",
+    "system--cp_sio2--sio2-us-pbe-cg",
+    "system--pw_plugins-correctness",
+    "system--pw_twochem--nscf_twochem",
+    "system--pw_twochem--relax_twochem",
+    "system--pw_twochem--scf_twochem",
+    "system--pw_twochem--vc-relax_twochem",
+]
 
 moduleclass = 'chem'

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-NVHPC-25.3-CUDA-12.8.0.eb
index 417244f500..e4f4bdcd49 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -8,21 +8,14 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 '''
 
-toolchain = {'name': 'foss', 'version': '2025b'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+toolchainopts = {'usempi': True, 'openmp': True}
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
-_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'
@@ -36,10 +29,8 @@ sources = [
 ]
 checksums = [
     {'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'},
@@ -47,10 +38,8 @@ checksums = [
 ]
 
 _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'),
@@ -69,29 +58,53 @@ for _provider, _owner, _repo, _commit, _name in _github_repos:
     })
 
 builddependencies = [
-    ('M4', '1.4.20'),
-    ('CMake', '3.31.8'),
-    ('pkgconf', '2.4.3'),
-    ('Python', '3.13.5'),  # required for tests
+    ('M4', '1.4.19'),
+    ('CMake', '3.31.3'),
+    ('pkgconf', '2.3.0'),
+    ('Python', '3.13.1'),  # required for tests
 ]
 dependencies = [
-    ('HDF5', '1.14.6'),
+    ('FFTW', '3.3.10'),
+    ('HDF5', '1.14.5'),
     ('ELPA', '2025.06.002'),
     ('libxc', '7.0.0'),
 ]
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
+with_cuda = True
+# ELPA needs scalapack (should pick NVScaLAPACK)
 with_scalapack = True
-with_fox = True
 with_gipaw = True
-with_d3q = True
+# QE-GIPAW requires -DQE_ENABLE_FOX=ON
+with_fox = True
 with_qmcpack = True
+# D3Q is CPU-only and its source conflicts with global CUDA/OpenACC compiler flags in QE-7.5.
+with_d3q = False
 
-test_suite_threshold = 0.98
+# QE test-step MPI binding check breaks with NVHPC/HPC-X (no OpenMPI module loaded)
+test_mpi_socket_binding = False
+# fix mpi problem during the tests:
+#  hwloc_set_cpubind returned "Error" for bitmap "0"
+pretestopts = (
+    "export OMPI_MCA_hwloc_base_binding_policy=none && "
+    "export OMPI_MCA_rmaps_base_oversubscribe=1 && "
+)
+
+test_suite_nprocs = 1
+test_suite_threshold = 0.9
 test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+test_suite_allow_failures = [
+    # test cases that are CPU-only / not GPU-ported
+    "system--cp_al_edft--Al",
+    "system--cp_al_edft--Al.uspp",
+    "system--cp_cluster--cluster4",
+    "system--cp_cluster--cluster6",
+    "system--cp_sio2--sio2-us-lda-cg",
+    "system--cp_sio2--sio2-us-pbe-cg",
+    "system--pw_plugins-correctness",
+    "system--pw_twochem--nscf_twochem",
+    "system--pw_twochem--relax_twochem",
+    "system--pw_twochem--scf_twochem",
+    "system--pw_twochem--vc-relax_twochem",
+]
 
 moduleclass = 'chem'

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-NVHPC-25.3-CUDA-12.8.0.eb
index fe1c39910e..e4f4bdcd49 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb
@@ -8,21 +8,14 @@ It is based on density-functional theory, plane waves, and pseudopotentials
 (both norm-conserving and ultrasoft).
 '''
 
-toolchain = {'name': 'foss', 'version': '2025a'}
+toolchain = {'name': 'NVHPC', 'version': '25.3-CUDA-12.8.0'}
 
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+toolchainopts = {'usempi': True, 'openmp': True}
 
 # Check hashes inside external/submodule_commit_hash_records when making file for new version
-_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'
@@ -36,10 +29,8 @@ sources = [
 ]
 checksums = [
     {'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'},
@@ -47,10 +38,8 @@ checksums = [
 ]
 
 _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'),
@@ -75,23 +64,47 @@ builddependencies = [
     ('Python', '3.13.1'),  # required for tests
 ]
 dependencies = [
-    ('HDF5', '1.14.6'),
-    ('ELPA', '2025.01.002'),
+    ('FFTW', '3.3.10'),
+    ('HDF5', '1.14.5'),
+    ('ELPA', '2025.06.002'),
     ('libxc', '7.0.0'),
 ]
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
+with_cuda = True
+# ELPA needs scalapack (should pick NVScaLAPACK)
 with_scalapack = True
-with_fox = True
 with_gipaw = True
-with_d3q = True
+# QE-GIPAW requires -DQE_ENABLE_FOX=ON
+with_fox = True
 with_qmcpack = True
+# D3Q is CPU-only and its source conflicts with global CUDA/OpenACC compiler flags in QE-7.5.
+with_d3q = False
 
-test_suite_threshold = 0.98
+# QE test-step MPI binding check breaks with NVHPC/HPC-X (no OpenMPI module loaded)
+test_mpi_socket_binding = False
+# fix mpi problem during the tests:
+#  hwloc_set_cpubind returned "Error" for bitmap "0"
+pretestopts = (
+    "export OMPI_MCA_hwloc_base_binding_policy=none && "
+    "export OMPI_MCA_rmaps_base_oversubscribe=1 && "
+)
+
+test_suite_nprocs = 1
+test_suite_threshold = 0.9
 test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+test_suite_allow_failures = [
+    # test cases that are CPU-only / not GPU-ported
+    "system--cp_al_edft--Al",
+    "system--cp_al_edft--Al.uspp",
+    "system--cp_cluster--cluster4",
+    "system--cp_cluster--cluster6",
+    "system--cp_sio2--sio2-us-lda-cg",
+    "system--cp_sio2--sio2-us-pbe-cg",
+    "system--pw_plugins-correctness",
+    "system--pw_twochem--nscf_twochem",
+    "system--pw_twochem--relax_twochem",
+    "system--pw_twochem--scf_twochem",
+    "system--pw_twochem--vc-relax_twochem",
+]
 
 moduleclass = 'chem'

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb

…HPC-25.3-CUDA-12.8.0.eb Co-authored-by: Jan André Reuter <jan@zyten.de>

boegel · 2026-01-23T10:34:02Z

@Crivella It would be great if you could take a look at this, before we get it merged.

Not urgent from my side.

@pavelToman Can you share some details on the testing you've done with the installation, using the input from the UEABS benchmark suite?

Crivella · 2026-01-23T11:03:25Z

Yeah we have been in touch in Slack.
My main concern is making sure we are picking up as much in termos of libraries from NVHPC as possible.
In particular cuFFT since QE is very FFT heavy. It seems to be doing so even with FFTW as a dep, but i think we should adjust the EBlock for when compiling with NVHPC to make sure we always get the right stuff

pavelToman · 2026-01-23T14:30:02Z

I've run UEABS Case A - 112 atoms with https://repository.prace-ri.eu/git/UEABS/ueabs/-/blob/r2.2-dev/quantum_espresso/test_cases/small/ausurf.in
The results are here: https://github.com/vscentrum/vsc-software-stack/blob/1730799b4f8f413dd44427aebc44a67277d73638/571_QuantumESPRESSO/ausurf.out

…asyconfigs into 20260122124315_new_pr_QuantumESPRESSO75

lexming · 2026-02-07T09:49:57Z

@boegelbot please test @ jsc-zen3

boegelbot · 2026-02-07T09:50:09Z

@lexming: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25125 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25125 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9602

Test results coming soon (I hope)...

Details

- notification for comment with ID 3864052504 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb

…HPC-25.3-CUDA-12.8.0.eb Co-authored-by: Alex Domingo <alex.domingo.toro@vub.be>

easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb

lexming · 2026-02-11T21:55:31Z

@boegelbot please test @ jsc-zen3

boegelbot · 2026-02-11T22:00:09Z

@lexming: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25125 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25125 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9636

Test results coming soon (I hope)...

Details

- notification for comment with ID 3887434208 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2026-02-11T22:48:31Z

Test report by @boegelbot
FAILED
Build succeeded for 2 out of 4 (total: 48 mins 1 secs) (4 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.23
See https://gist.github.com/boegelbot/4cf4a39085e79f366d04601bf56773b3 for a full test report.

easybuild/easyconfigs/h/HDF5/HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb

…0.eb Co-authored-by: Alex Domingo <alex.domingo.toro@vub.be>

pavelToman · 2026-02-12T11:23:46Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2026-02-12T11:30:08Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25125 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25125 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9644

Test results coming soon (I hope)...

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boegelbot · 2026-02-14T09:54:51Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 2 hours 18 mins 6 secs) (4 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.44.01, Python 3.9.23
See https://gist.github.com/boegelbot/d8393ede267ffb88330c57ca37eda2fa for a full test report.

lexming

I see that you put CUDA as a normal dependency on all easyconfigs, that should not be needed as CUDA is provided by the NVHPC toolchain, did you have any issue with that?

Apart from this question, looks good, I only have one final remark that needs fixing (see below).

easybuild/easyconfigs/l/libxc/libxc-7.0.0-NVHPC-25.3-CUDA-12.8.0.eb

…te toolchain

pavelToman · 2026-02-17T13:38:51Z

I see that you put CUDA as a normal dependency on all easyconfigs, that should not be needed as CUDA is provided by the NVHPC toolchain, did you have any issue with that?

Apart from this question, looks good, I only have one final remark that needs fixing (see below).

I updated all the easyconfigs to not have CUDA in deps, sorry for that - first time creating ECs with NVHPC

…mpilers-25.3-CUDA-12.8.0.eb

lexming · 2026-02-17T16:04:17Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2026-02-17T16:10:15Z

@lexming: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25125 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25125 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9728

Test results coming soon (I hope)...

Details

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boegelbot · 2026-02-17T18:12:45Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 2 hours 2 mins 11 secs) (4 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.44.01, Python 3.9.23
See https://gist.github.com/boegelbot/04c372925a0e16bdeddb41034c0d65c2 for a full test report.

lexming · 2026-02-18T23:07:35Z

Not sure why those tests are broken, I need to check that

lexming · 2026-02-25T08:58:01Z

I found what is wrong with the tests. The get_toolchain_hierarchy for NVHPC toolchain results in ['GCCcore', 'NVHPC'], instead of ['nvidia-compilers', 'NVHPC']. I don't have a fix yet.

lexming · 2026-02-25T15:02:25Z

@pavelToman got a fix, see easybuilders/easybuild-framework#5140

…asyconfigs into 20260122124315_new_pr_QuantumESPRESSO75

lexming · 2026-03-06T11:02:22Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2026-03-06T11:10:14Z

@lexming: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=25125 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25125 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9962

Test results coming soon (I hope)...

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- notification for comment with ID 4011066671 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2026-03-06T13:07:11Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 1 hour 56 mins 1 secs) (4 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.48.01, Python 3.9.25
See https://gist.github.com/boegelbot/ae23c9278086655128fa36092a4c2c9c for a full test report.

lexming

LGTM

lexming · 2026-03-06T13:27:33Z

Merging, thanks @pavelToman !

adding easyconfigs: QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb, FF…

065ab8f

…TW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb, HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb, libxc-7.0.0-NVHPC-25.3-CUDA-12.8.0.eb and patches: HDF5-1.14.5_m4-aclocal-fix.patch

pavelToman added the update label Jan 22, 2026

This was referenced Jan 22, 2026

Update QuantumESPRESSO easyblock - add pretestopts + GPU test cmd easybuilders/easybuild-easyblocks#4053

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QuantumESPRESSO 7.5 with GPU support (NVHPC toolchain) vscentrum/vsc-software-stack#571

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pavelToman and others added 2 commits January 22, 2026 13:03

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NV…

6e2c0ea

…HPC-25.3-CUDA-12.8.0.eb Co-authored-by: Jan André Reuter <jan@zyten.de>

Update FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb

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pavelToman mentioned this pull request Jan 22, 2026

{chem}[NVHPC/25.3] QuantumESPRESSO v7.5 #24960

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Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

a241aa8

…asyconfigs into 20260122124315_new_pr_QuantumESPRESSO75

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pavelToman and others added 2 commits February 9, 2026 10:40

Update easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NV…

7b02138

…HPC-25.3-CUDA-12.8.0.eb Co-authored-by: Alex Domingo <alex.domingo.toro@vub.be>

Update QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb

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…0.eb Co-authored-by: Alex Domingo <alex.domingo.toro@vub.be>

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pavelToman added 3 commits February 17, 2026 14:20

Update HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb - remove CUDA dep

846f468

Update libxc-7.0.0-NVHPC-25.3-CUDA-12.8.0.eb - remove CUDA dep + upda…

8ea5880

…te toolchain

Update QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb - delete CUDA dep

28f02ac

rename libxc-7.0.0-NVHPC-25.3-CUDA-12.8.0.eb to libxc-7.0.0-nvidia-co…

e431571

…mpilers-25.3-CUDA-12.8.0.eb

lexming mentioned this pull request Feb 25, 2026

filter out NVHPC toolchains that share name from the toolchain hierarchy easybuilders/easybuild-framework#5140

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Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

2e59ca1

…asyconfigs into 20260122124315_new_pr_QuantumESPRESSO75

lexming approved these changes Mar 6, 2026

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lexming merged commit 5049caa into easybuilders:develop Mar 6, 2026
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lexming added this to the next release (5.2.2?) milestone Mar 6, 2026

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Updated software FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb

Updated software HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb

Updated software libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.eb

Updated software QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb

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Updated software `FFTW-3.3.10-NVHPC-25.3-CUDA-12.8.0.eb`

Updated software `HDF5-1.14.5-NVHPC-25.3-CUDA-12.8.0.eb`

Updated software `libxc-7.0.0-nvidia-compilers-25.3-CUDA-12.8.0.eb`

Updated software `QuantumESPRESSO-7.5-NVHPC-25.3-CUDA-12.8.0.eb`

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