{chem}[NVHPC/25.3] QuantumESPRESSO v7.5 by PetrKralCZ · Pull Request #24960 · easybuilders/easybuild-easyconfigs

PetrKralCZ · 2025-12-23T07:14:27Z

(created using eb --new-pr)
This is basically the easyconfig from #14908
with updated version and NVHPC/25.3 used as a toolchain.
The build succeeds like this but I am not really sure about the hardcoded local_CUDA_... staff and the commented out dependencies.

github-actions · 2025-12-23T07:15:00Z

Updated software `QuantumESPRESSO-7.5-NVHPC-25.3.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.eb
index 6ad8a6dd97..205d5b60c0 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-lfoss-2025b.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3.eb
@@ -1,99 +1,68 @@
+easyblock = 'ConfigureMake'
 name = 'QuantumESPRESSO'
 version = '7.5'
-
+# local_NVHPC_ver = '22.1'
+# versionsuffix = '-NVHPC-%s' % local_NVHPC_ver
 homepage = 'https://www.quantum-espresso.org'
-description = '''Quantum ESPRESSO  is an integrated suite of computer codes
+description = """Untested GPU build of Quantum ESPRESSO. 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': 'lfoss', 'version': '2025b'}
-
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+"""
+local_CUDA_driver_version = '11.0'
+local_CUDA_cc = '70'
+local_CUDA_rt_version = '11.4.1'
 
-# 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'
+toolchain = {'name': 'NVHPC', 'version': '25.3'}
 
-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'],
-    },
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s/'
 ]
-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'},
-    {'wannier90-1d6b1873.tar.xz': '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+sources = [
+    'q-e-qe-%(version)s.tar.gz',
 ]
+checksums = ['7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8']
 
-_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'),
-]
+# dependencies = [
+# Commenting ELPA and  libxc out for  now as the  toolchain  specific
+# version is not ready. QE will build   successfully witout them, but
+# probably missing  out on some  optimizations. This is only to allow
+# for a gradual support of the buggy NVHPC compilers
+#    ('ELPA', '2021.05.001','', True),
+#    ('libxc', '5.1.5', '', True)
+# ]
 
-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', '1.4.20'),
-    ('CMake', '3.31.8'),
-    ('pkgconf', '2.4.3'),
-]
-dependencies = [
-    ('HDF5', '1.14.6'),
-    ('ELPA', '2025.06.001'),
-    ('libxc', '7.0.0'),
-]
+# The third party packages like gipaw are disabled for now. To enable,
+# one  needs to perhaps customize the quantumespresso.py     easyblock
+# or create their own. Currently, I opted out  of the customized block
+# as it requires work to support more toolchains  due to the way it is
+# written. Now, this builds all QE suite.
+# buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+configopts = 'CC=nvc '
+configopts += 'F90=nvfortran '
+configopts += 'MPIF90=mpif90 '
+
+# Reset  the  compiler  flags  as  the  ones  set  by easyconfig (thru
+# environment.py)  cause  the  build  to  break  at  some  point.  The
+# configure skips   -Mpreprocess flag if the CFLAGS and   FFLAGS   are
+# preset.  The  consequently  breaks  the  build,  hence,  the   reset
+configopts += 'F90FLAGS='' '
+configopts += 'CFLAGS='' '
+configopts += 'FFLAGS='' '
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
-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
-with_qmcpack = True
+configopts += '--with-cuda-runtime=%s ' % local_CUDA_driver_version
+configopts += '--with-cuda-cc=%s' % local_CUDA_cc
 
-test_suite_threshold = 0.98
-test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+buildopts = 'all'
+
+# parallel build tends to fail
+max_parallel = 1
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin'],
+}
 
 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.eb
index c3f68e1336..205d5b60c0 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3.eb
@@ -1,97 +1,68 @@
+easyblock = 'ConfigureMake'
 name = 'QuantumESPRESSO'
 version = '7.5'
-
+# local_NVHPC_ver = '22.1'
+# versionsuffix = '-NVHPC-%s' % local_NVHPC_ver
 homepage = 'https://www.quantum-espresso.org'
-description = '''Quantum ESPRESSO  is an integrated suite of computer codes
+description = """Untested GPU build of Quantum ESPRESSO. 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': '2025b'}
-
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+"""
+local_CUDA_driver_version = '11.0'
+local_CUDA_cc = '70'
+local_CUDA_rt_version = '11.4.1'
 
-# 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'
+toolchain = {'name': 'NVHPC', 'version': '25.3'}
 
-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'],
-    },
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s/'
 ]
-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'},
-    {'wannier90-1d6b1873.tar.xz': '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+sources = [
+    'q-e-qe-%(version)s.tar.gz',
 ]
+checksums = ['7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8']
 
-_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'),
-]
+# dependencies = [
+# Commenting ELPA and  libxc out for  now as the  toolchain  specific
+# version is not ready. QE will build   successfully witout them, but
+# probably missing  out on some  optimizations. This is only to allow
+# for a gradual support of the buggy NVHPC compilers
+#    ('ELPA', '2021.05.001','', True),
+#    ('libxc', '5.1.5', '', True)
+# ]
 
-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', '1.4.20'),
-    ('CMake', '3.31.8'),
-    ('pkgconf', '2.4.3'),
-    ('Python', '3.13.5'),  # required for tests
-]
-dependencies = [
-    ('HDF5', '1.14.6'),
-    ('ELPA', '2025.06.001'),
-    ('libxc', '7.0.0'),
-]
+# The third party packages like gipaw are disabled for now. To enable,
+# one  needs to perhaps customize the quantumespresso.py     easyblock
+# or create their own. Currently, I opted out  of the customized block
+# as it requires work to support more toolchains  due to the way it is
+# written. Now, this builds all QE suite.
+# buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+configopts = 'CC=nvc '
+configopts += 'F90=nvfortran '
+configopts += 'MPIF90=mpif90 '
+
+# Reset  the  compiler  flags  as  the  ones  set  by easyconfig (thru
+# environment.py)  cause  the  build  to  break  at  some  point.  The
+# configure skips   -Mpreprocess flag if the CFLAGS and   FFLAGS   are
+# preset.  The  consequently  breaks  the  build,  hence,  the   reset
+configopts += 'F90FLAGS='' '
+configopts += 'CFLAGS='' '
+configopts += 'FFLAGS='' '
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
-with_scalapack = True
-with_fox = True
-with_gipaw = True
-with_d3q = True
-with_qmcpack = True
+configopts += '--with-cuda-runtime=%s ' % local_CUDA_driver_version
+configopts += '--with-cuda-cc=%s' % local_CUDA_cc
 
-test_suite_threshold = 0.98
-test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+buildopts = 'all'
+
+# parallel build tends to fail
+max_parallel = 1
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin'],
+}
 
 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.eb
index fe1c39910e..205d5b60c0 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-NVHPC-25.3.eb
@@ -1,97 +1,68 @@
+easyblock = 'ConfigureMake'
 name = 'QuantumESPRESSO'
 version = '7.5'
-
+# local_NVHPC_ver = '22.1'
+# versionsuffix = '-NVHPC-%s' % local_NVHPC_ver
 homepage = 'https://www.quantum-espresso.org'
-description = '''Quantum ESPRESSO  is an integrated suite of computer codes
+description = """Untested GPU build of Quantum ESPRESSO. 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': '2025a'}
-
-toolchainopts = {
-    'usempi': True,
-    'openmp': True,
-}
+"""
+local_CUDA_driver_version = '11.0'
+local_CUDA_cc = '70'
+local_CUDA_rt_version = '11.4.1'
 
-# 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'
+toolchain = {'name': 'NVHPC', 'version': '25.3'}
 
-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'],
-    },
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s/'
 ]
-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'},
-    {'wannier90-1d6b1873.tar.xz': '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+sources = [
+    'q-e-qe-%(version)s.tar.gz',
 ]
+checksums = ['7e1f7a9a21b63192f5135218bee20a5321b66582e4756536681b76e9c59b3cc8']
 
-_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'),
-]
+# dependencies = [
+# Commenting ELPA and  libxc out for  now as the  toolchain  specific
+# version is not ready. QE will build   successfully witout them, but
+# probably missing  out on some  optimizations. This is only to allow
+# for a gradual support of the buggy NVHPC compilers
+#    ('ELPA', '2021.05.001','', True),
+#    ('libxc', '5.1.5', '', True)
+# ]
 
-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', '3.31.3'),
-    ('pkgconf', '2.3.0'),
-    ('Python', '3.13.1'),  # required for tests
-]
-dependencies = [
-    ('HDF5', '1.14.6'),
-    ('ELPA', '2025.01.002'),
-    ('libxc', '7.0.0'),
-]
+# The third party packages like gipaw are disabled for now. To enable,
+# one  needs to perhaps customize the quantumespresso.py     easyblock
+# or create their own. Currently, I opted out  of the customized block
+# as it requires work to support more toolchains  due to the way it is
+# written. Now, this builds all QE suite.
+# buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+configopts = 'CC=nvc '
+configopts += 'F90=nvfortran '
+configopts += 'MPIF90=mpif90 '
+
+# Reset  the  compiler  flags  as  the  ones  set  by easyconfig (thru
+# environment.py)  cause  the  build  to  break  at  some  point.  The
+# configure skips   -Mpreprocess flag if the CFLAGS and   FFLAGS   are
+# preset.  The  consequently  breaks  the  build,  hence,  the   reset
+configopts += 'F90FLAGS='' '
+configopts += 'CFLAGS='' '
+configopts += 'FFLAGS='' '
 
-# Disabled because of
-# https://gitlab.com/QEF/q-e/-/issues/667
-# https://github.com/anharmonic/d3q/issues/15
-build_shared_libs = False
-with_scalapack = True
-with_fox = True
-with_gipaw = True
-with_d3q = True
-with_qmcpack = True
+configopts += '--with-cuda-runtime=%s ' % local_CUDA_driver_version
+configopts += '--with-cuda-cc=%s' % local_CUDA_cc
 
-test_suite_threshold = 0.98
-test_suite_max_failed = 5  # Allow for some flaky tests (failed due to strict thresholds)
-test_suite_allow_failures = []
+buildopts = 'all'
+
+# parallel build tends to fail
+max_parallel = 1
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin'],
+}
 
 moduleclass = 'chem'

PetrKralCZ · 2025-12-23T07:32:48Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-12-23T07:40:09Z

@PetrKralCZ: 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=24960 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24960 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9278

Test results coming soon (I hope)...

Details

- notification for comment with ID 3685532259 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).

PetrKralCZ · 2025-12-23T07:57:51Z

Test report by @PetrKralCZ
SUCCESS
Build succeeded for 1 out of 1 (total: 30 mins 45 secs) (1 easyconfigs in total)
node4011.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.95.05, Python 3.9.21
See https://gist.github.com/PetrKralCZ/10e5d5cf2359b836a5a568b44a82a824 for a full test report.

boegelbot · 2025-12-23T08:44:38Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (total: 1 hour 4 mins 4 secs) (1 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/5e2cc1745a89e518ba578d7123938de0 for a full test report.

boegel · 2025-12-23T12:42:25Z

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

@@ -0,0 +1,68 @@
+easyblock = 'ConfigureMake'


I'll look into getting rid of this, so the custom easyblock we have for QuantumESPRESSO is being used

Thyre · 2025-12-23T18:51:15Z

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

+local_CUDA_driver_version = '11.0'
+local_CUDA_cc = '70'
+local_CUDA_rt_version = '11.4.1'


Any reason why we force CUDA 11.4.1 and sm_70?

Crivella · 2026-01-13T15:48:35Z

Might be better to use

{numlib,chem,tollchain}[NVHPC/23.7-CUDA-12.1.1] nvompi-2023a + QuantumESPRESSO-7.3.1 (GPU enabled) #20364

as a starting point

pavelToman · 2026-01-22T12:10:09Z

Closed this one in favor of #25125

adding easyconfigs: QuantumESPRESSO-7.5-NVHPC-25.3.eb

aa8a0c6

PetrKralCZ added the update label Dec 23, 2025

PetrKralCZ marked this pull request as draft December 23, 2025 07:15

remove trailing whitespaces

07dee65

PetrKralCZ mentioned this pull request Dec 23, 2025

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

Closed

boegel reviewed Dec 23, 2025

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Thyre reviewed Dec 23, 2025

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pavelToman closed this Jan 22, 2026

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

{chem}[NVHPC/25.3] QuantumESPRESSO v7.5#24960
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Updated software `QuantumESPRESSO-7.5-NVHPC-25.3.eb`