{chem}[foss/2025b] QuantumESPRESSO 7.5 by Crivella · Pull Request #23799 · easybuilders/easybuild-easyconfigs

Crivella · 2025-09-04T15:07:45Z

Patch needs to be adjusted according to

Fix for compiling d3q with openmp/openacc anharmonic/d3q#31

Ideally the patch can be removed from this PR after merging

{chem}[foss/2025a] QuantumESPRESSO 7.5 #23798

as it should be identical

EDIT: Switched to using newer commit that fixed the problem from upstream see

Error when building QE 7.5 with d3q anharmonic/d3q#30

github-actions · 2025-09-04T15:08:15Z

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

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-foss-2025b.eb
index 378170ec51..5e370ed0bf 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a-minimal.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-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': 'foss', '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 +84,13 @@ dependencies = [
 # https://github.com/anharmonic/d3q/issues/15
 build_shared_libs = False
 with_scalapack = True
-with_fox = False
-with_gipaw = False
-with_d3q = False
-with_qmcpack = False
+with_fox = True
+with_gipaw = True
+with_d3q = True
+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'

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

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

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
index 030f24ab07..5e370ed0bf 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.4-foss-2024a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
@@ -1,145 +1,82 @@
 name = 'QuantumESPRESSO'
-version = '7.4'
+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': 'foss', '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": 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,
-        },
+        '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'],
     },
 ]
-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
@@ -152,12 +89,8 @@ with_gipaw = True
 with_d3q = True
 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'

Diff against QuantumESPRESSO-7.3.1-foss-2024a.eb

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb

diff --git a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
index 9872b557c4..5e370ed0bf 100644
--- a/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-foss-2024a.eb
+++ b/easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-7.5-foss-2025b.eb
@@ -1,138 +1,82 @@
 name = 'QuantumESPRESSO'
-version = '7.3.1'
+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': 'foss', '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 = "82005cbb65bdf5d32ca021848eec8f19da956a77"
-local_devxlib_hash = "a6b89ef77b1ceda48e967921f1f5488d2df9226d"
-local_fox_hash = "3453648e6837658b747b895bb7bef4b1ed2eac40"
-# Different from the one at tag qe-7.3.1 because of:
-# https://gitlab.com/QEF/q-e/-/issues/666
-local_d3q_hash = "de4718351e7bbb9d1d12aad2b7ca232d06775b83"
-# Different from the one at tag qe-7.3.1 because of:
-# https://github.com/dceresoli/qe-gipaw/issues/19
-local_qe_gipaw_hash = "79d3a03b7bdc4325e66f3fad02a24c6e6e3e5806"
-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": 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,
-        },
+        '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'],
     },
 ]
 checksums = [
-    {'q-e-qe-7.3.1.tar.gz':
-     '2c58b8fadfe4177de5a8b69eba447db5e623420b070dea6fd26c1533b081d844'},
-    {'lapack-12d82539.tar.xz':
-     '88aea5bca5e730e99fda0a5b9d677d6036c7dd82874e0deaed5cccef1f880111'},
-    {'mbd-82005cbb.tar.xz':
-     'bbcf6ee38cc46d59dc364eff1fbe18258a15ef1a393f2720a25e483ef188a62d'},
-    {'devxlib-a6b89ef7.tar.xz':
-     '0a9b7e5350f44017a2390c85176d1683c6ecec0e4b716a59d727f7650f16e807'},
-    {'d3q-de471835.tar.xz':
-     '7ba995ecb64578b27acb0f64a9408c7eafa52aa0994f299454a2bbc502ff8474'},
-    {'fox-3453648e.tar.xz':
-     'c8c55cdf9eb2709aebac86a58f936480ee66438dffd3d65c6a35ca7771c031b3'},
-    {'qe-gipaw-79d3a03b.tar.xz':
-     'ce71b9bd1bde3f5261c68eb794ad19b843aaa8c7a5df9cb73a3132c54b306eda'},
-    {'pw2qmcpack-f72ab25f.tar.xz':
-     'bc9513c4901ec2469d56b8a6b66f56878cb13e3bc7fbcdc5dba0ca6dad880ab9'},
-    {'wannier90-1d6b1873.tar.xz':
-     '351531aaf3434a9aac92d39ee40df5eb949aa27d14fcb93518bf08444478cd2a'},
+    {'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
@@ -145,18 +89,8 @@ with_gipaw = True
 with_d3q = True
 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_allow_failures = []
 
-test_suite_threshold = (
-    0.4  # Low threshold because of https://gitlab.com/QEF/q-e/-/issues/665
-)
-test_suite_max_failed = (
-    5  # Allow for some flaky tests (failed due to strict thresholds)
-)
-test_suite_allow_failures = [
-    "test_qe_xclib_",  # 7.3.1:  https://gitlab.com/QEF/q-e/-/issues/640
-    "--hp_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--ph_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--epw_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-    "--tddfpt_",  # 7.3.1:  Broken testsuite (https://gitlab.com/QEF/q-e/-/issues/665)
-]
+moduleclass = 'chem'

Crivella · 2025-09-04T16:08:54Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 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 3.11.13
See https://gist.github.com/Crivella/c5e27524513f959bcb66929b1d8e7149 for a full test report.

Crivella · 2025-09-09T12:53:24Z

Test report by @Crivella
FAILED
Build succeeded for 0 out of 1 (1 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 3.11.13
See https://gist.github.com/Crivella/82284e2d80feab050aaa92587d4ffb71 for a full test report.

Crivella · 2025-09-09T13:32:32Z

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 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 3.11.13
See https://gist.github.com/Crivella/7c64a16991d3314031515b36d0e7a105 for a full test report.

Crivella · 2025-09-09T14:20:40Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-09-09T14:30:16Z

@Crivella: 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=23799 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23799 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7896

Test results coming soon (I hope)...

Details

- notification for comment with ID 3270966578 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 · 2025-09-10T02:59:09Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/3dfe342d30e4ee18a089388e2f84fcbb for a full test report.

Thyre · 2025-09-12T18:53:46Z

Test report by @Thyre
SUCCESS
Build succeeded for 1 out of 1 (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: 6.16.5-arch1-1), 1 x AMD Raphael (device id: 0x164e, gfx: gfx1036, driver: 6.16.5-arch1-1), Python 3.13.7
See https://gist.github.com/Thyre/54f3bb3e98950a6cb4c7b4e22a50a526 for a full test report.

Thyre · 2025-09-15T13:33:02Z

Test report by @Thyre
SUCCESS
Build succeeded for 2 out of 2 (1 easyconfigs in total)
ZAM054 - Linux Zorin OS 17, x86_64, 12th Gen Intel(R) Core(TM) i7-1260P, 1 x NVIDIA NVIDIA GeForce MX550, 580.65.06, Python 3.10.12
See https://gist.github.com/Thyre/5faf0b03fd15f46fc780f7176e7f717b for a full test report.

SebastianAchilles · 2025-09-18T13:29:03Z

Test report by @SebastianAchilles
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
skx-rockylinux-96 - Linux Rocky Linux 9.6 (Blue Onyx), x86_64, Intel(R) Xeon(R) Gold 6126 CPU @ 2.60GHz (skylake_avx512), 4 x NVIDIA Tesla V100-SXM2-32GB, 580.65.06, Python 3.9.21
See https://gist.github.com/SebastianAchilles/541ad4a7f79d1f25891600705b515379 for a full test report.

SebastianAchilles

lgtm

SebastianAchilles · 2025-09-21T13:11:33Z

Going in, thanks @Crivella!

Added EC file and potential d3q patch for QE

9ea5568

github-actions Bot added the update label Sep 4, 2025

Crivella added the 2025b issues & PRs related to 2025b common toolchains label Sep 4, 2025

Update patch file

5bd3796

Apply upstream fix to d3q

cb55ddb

Use next commit to fix undefined reference

65c96b1

Crivella marked this pull request as ready for review September 9, 2025 14:20

Crivella added the ready-to-review label Sep 10, 2025

SebastianAchilles added this to the next release (5.1.2) milestone Sep 21, 2025

SebastianAchilles approved these changes Sep 21, 2025

View reviewed changes

SebastianAchilles merged commit d525e3e into easybuilders:develop Sep 21, 2025
8 checks passed

Crivella deleted the feature-QE7.5_2025b branch November 7, 2025 14:12

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{chem}[foss/2025b] QuantumESPRESSO 7.5 #23799

{chem}[foss/2025b] QuantumESPRESSO 7.5 #23799
SebastianAchilles merged 4 commits intoeasybuilders:developfrom
Crivella:feature-QE7.5_2025b

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

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Thyre commented Sep 15, 2025

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SebastianAchilles commented Sep 21, 2025

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Crivella commented Sep 4, 2025 •

edited

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github-actions Bot commented Sep 4, 2025 •

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

Thyre commented Sep 12, 2025 •

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