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{chem,tools}[foss/2025b] pyiron-gpl v0.0.5-20251021, pyiron v0.5.2-20251013, iodata v1.0.0a8, phonopy v2.43.2, Pint v0.25#24572

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boegel merged 3 commits intoeasybuilders:developfrom
pavelToman:20251114161316_new_pr_pyiron-gpl00520251021
Dec 15, 2025
Merged

{chem,tools}[foss/2025b] pyiron-gpl v0.0.5-20251021, pyiron v0.5.2-20251013, iodata v1.0.0a8, phonopy v2.43.2, Pint v0.25#24572
boegel merged 3 commits intoeasybuilders:developfrom
pavelToman:20251114161316_new_pr_pyiron-gpl00520251021

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@pavelToman pavelToman commented Nov 14, 2025 •
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@pavelToman
adding easyconfigs: pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb, p…
5e84b5b 
…yiron-0.5.2-20251013-foss-2025b.eb, iodata-1.0.0a8-foss-2025b.eb, Deprecated-1.3.1-GCCcore-14.3.0.eb, phonopy-2.43.2-foss-2025b.eb, Pint-0.25-GCCcore-14.3.0.eb and patches: iodata-1.0.0a8_fix-pyproject.patch
@github-actions github-actions bot added the 2025b issues & PRs related to 2025b common toolchains label Nov 14, 2025
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Updated software iodata-1.0.0a8-foss-2025b.eb

Diff against iodata-1.0.0a8-foss-2024a.eb

easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb

diff --git a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
index a90f510ae6..c0b08637e6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
@@ -7,17 +7,26 @@ homepage = 'https://github.com/theochem/iodata'
 description = """Python library for reading, writing, and converting computational chemistry file formats and
 generating input files."""
 
-toolchain = {'name': 'foss', 'version': '2024a'}
-
-source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
-sources = ['qc_iodata-%(version)s-py3-none-any.whl']
-checksums = ['1365f783448c1ead99a019fabd0bab8f1a82a49e4485eae9c40988aba9e41daa']
+toolchain = {'name': 'foss', 'version': '2025b'}
+
+source_urls = ['https://github.com/theochem/iodata/archive/']
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}]
+patches = ['iodata-1.0.0a8_fix-pyproject.patch']
+checksums = [
+    {'iodata-1.0.0a8.tar.gz': '5b1f856a2d658313d35d4ddeb32d9da0c732df2a9674b31dd155f5fd7172d91b'},
+    {'iodata-1.0.0a8_fix-pyproject.patch': '73bcaac29b826b94310f72702c3b6bcaf1a9bd8e7ced068ae08fc0c8da390d28'},
+]
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('Python', '3.13.5'),
+    ('SciPy-bundle', '2025.07'),
 ]
 
+testinstall = True
+runtest = 'pytest -v --numprocesses %(parallel)s %(name)s/test'
+
+preinstallopts = "export SETUPTOOLS_SCM_PRETEND_VERSION_FOR_QC_IODATA=%(version)s && "
+
 sanity_check_paths = {
     'files': ['bin/iodata-convert'],
     'dirs': ['lib/python%(pyshortver)s/site-packages'],
Diff against iodata-1.0.0a5-foss-2023b.eb

easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb

diff --git a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
index 6919c77ca3..c0b08637e6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
@@ -1,23 +1,32 @@
 easyblock = 'PythonPackage'
 
 name = 'iodata'
-version = '1.0.0a5'
+version = '1.0.0a8'
 
 homepage = 'https://github.com/theochem/iodata'
 description = """Python library for reading, writing, and converting computational chemistry file formats and
- generating input files."""
+generating input files."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
-sources = ['qc_iodata-%(version)s-py3-none-any.whl']
-checksums = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
+source_urls = ['https://github.com/theochem/iodata/archive/']
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}]
+patches = ['iodata-1.0.0a8_fix-pyproject.patch']
+checksums = [
+    {'iodata-1.0.0a8.tar.gz': '5b1f856a2d658313d35d4ddeb32d9da0c732df2a9674b31dd155f5fd7172d91b'},
+    {'iodata-1.0.0a8_fix-pyproject.patch': '73bcaac29b826b94310f72702c3b6bcaf1a9bd8e7ced068ae08fc0c8da390d28'},
+]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
+    ('Python', '3.13.5'),
+    ('SciPy-bundle', '2025.07'),
 ]
 
+testinstall = True
+runtest = 'pytest -v --numprocesses %(parallel)s %(name)s/test'
+
+preinstallopts = "export SETUPTOOLS_SCM_PRETEND_VERSION_FOR_QC_IODATA=%(version)s && "
+
 sanity_check_paths = {
     'files': ['bin/iodata-convert'],
     'dirs': ['lib/python%(pyshortver)s/site-packages'],
Diff against iodata-1.0.0a5-foss-2023a.eb

easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023a.eb

diff --git a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023a.eb b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
index 3a5d6b64fb..c0b08637e6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2025b.eb
@@ -1,23 +1,32 @@
 easyblock = 'PythonPackage'
 
 name = 'iodata'
-version = '1.0.0a5'
+version = '1.0.0a8'
 
 homepage = 'https://github.com/theochem/iodata'
 description = """Python library for reading, writing, and converting computational chemistry file formats and
- generating input files."""
+generating input files."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
-sources = ['qc_iodata-%(version)s-py3-none-any.whl']
-checksums = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
+source_urls = ['https://github.com/theochem/iodata/archive/']
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}]
+patches = ['iodata-1.0.0a8_fix-pyproject.patch']
+checksums = [
+    {'iodata-1.0.0a8.tar.gz': '5b1f856a2d658313d35d4ddeb32d9da0c732df2a9674b31dd155f5fd7172d91b'},
+    {'iodata-1.0.0a8_fix-pyproject.patch': '73bcaac29b826b94310f72702c3b6bcaf1a9bd8e7ced068ae08fc0c8da390d28'},
+]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.13.5'),
+    ('SciPy-bundle', '2025.07'),
 ]
 
+testinstall = True
+runtest = 'pytest -v --numprocesses %(parallel)s %(name)s/test'
+
+preinstallopts = "export SETUPTOOLS_SCM_PRETEND_VERSION_FOR_QC_IODATA=%(version)s && "
+
 sanity_check_paths = {
     'files': ['bin/iodata-convert'],
     'dirs': ['lib/python%(pyshortver)s/site-packages'],

Updated software Pint-0.25-GCCcore-14.3.0.eb

Diff against Pint-0.24.4-GCCcore-14.2.0.eb

easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-14.2.0.eb

diff --git a/easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-14.2.0.eb b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
index b1a8215a4e..37be0736cd 100644
--- a/easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-14.2.0.eb
+++ b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'PythonBundle'
 
 name = 'Pint'
-version = '0.24.4'
+version = '0.25'
 
 homepage = 'https://github.com/hgrecco/pint'
 description = """Pint is a Python package to define, operate and
@@ -9,16 +9,16 @@ manipulate physical quantities: the product of a numerical value and a
 unit of measurement. It allows arithmetic operations between them and
 conversions from and to different units."""
 
-toolchain = {'name': 'GCCcore', 'version': '14.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.3.0'}
 
 builddependencies = [
-    ('binutils', '2.42'),
+    ('binutils', '2.44'),
     ('hatchling', '1.27.0'),
 ]
 
 dependencies = [
-    ('Python', '3.13.1'),
-    ('Python-bundle-PyPI', '2025.04'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
 ]
 
 exts_list = [
@@ -30,7 +30,7 @@ exts_list = [
     }),
     (name, version, {
         'sources': ['%(namelower)s-%(version)s.tar.gz'],
-        'checksums': ['35275439b574837a6cd3020a5a4a73645eb125ce4152a73a2f126bf164b91b80'],
+        'checksums': ['22911a30d682ee0540d656571c19a7b1806ce00b2be88a16f67218108b7b8cc2'],
     }),
 ]
Diff against Pint-0.24.4-GCCcore-13.3.0.eb

easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-13.3.0.eb

diff --git a/easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-13.3.0.eb b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
index 83ed499a0c..37be0736cd 100644
--- a/easybuild/easyconfigs/p/Pint/Pint-0.24.4-GCCcore-13.3.0.eb
+++ b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'PythonBundle'
 
 name = 'Pint'
-version = '0.24.4'
+version = '0.25'
 
 homepage = 'https://github.com/hgrecco/pint'
 description = """Pint is a Python package to define, operate and
@@ -9,16 +9,16 @@ manipulate physical quantities: the product of a numerical value and a
 unit of measurement. It allows arithmetic operations between them and
 conversions from and to different units."""
 
-toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.3.0'}
 
 builddependencies = [
-    ('binutils', '2.42'),
-    ('hatchling', '1.24.2'),
+    ('binutils', '2.44'),
+    ('hatchling', '1.27.0'),
 ]
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('Python-bundle-PyPI', '2024.06'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
 ]
 
 exts_list = [
@@ -30,7 +30,7 @@ exts_list = [
     }),
     (name, version, {
         'sources': ['%(namelower)s-%(version)s.tar.gz'],
-        'checksums': ['35275439b574837a6cd3020a5a4a73645eb125ce4152a73a2f126bf164b91b80'],
+        'checksums': ['22911a30d682ee0540d656571c19a7b1806ce00b2be88a16f67218108b7b8cc2'],
     }),
 ]
Diff against Pint-0.24-GCCcore-13.2.0.eb

easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb

diff --git a/easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
index dcd102ebbf..37be0736cd 100644
--- a/easybuild/easyconfigs/p/Pint/Pint-0.24-GCCcore-13.2.0.eb
+++ b/easybuild/easyconfigs/p/Pint/Pint-0.25-GCCcore-14.3.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'PythonBundle'
 
 name = 'Pint'
-version = '0.24'
+version = '0.25'
 
 homepage = 'https://github.com/hgrecco/pint'
 description = """Pint is a Python package to define, operate and
@@ -9,30 +9,28 @@ manipulate physical quantities: the product of a numerical value and a
 unit of measurement. It allows arithmetic operations between them and
 conversions from and to different units."""
 
-toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '14.3.0'}
 
 builddependencies = [
-    ('binutils', '2.40'),
-    ('hatchling', '1.18.0'),
+    ('binutils', '2.44'),
+    ('hatchling', '1.27.0'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
 ]
 
 exts_list = [
-    ('appdirs', '1.4.4', {
-        'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'],
-    }),
     ('flexcache', '0.3', {
         'checksums': ['18743bd5a0621bfe2cf8d519e4c3bfdf57a269c15d1ced3fb4b64e0ff4600656'],
     }),
-    ('flexparser', '0.3.1', {
-        'checksums': ['36f795d82e50f5c9ae2fde1c33f21f88922fdd67b7629550a3cc4d0b40a66856'],
+    ('flexparser', '0.4', {
+        'checksums': ['266d98905595be2ccc5da964fe0a2c3526fbbffdc45b65b3146d75db992ef6b2'],
     }),
     (name, version, {
-        'sources': [SOURCELOWER_TAR_GZ],
-        'checksums': ['c6c7c027b821413db1ac46b3b7bd296592848b5aec29a88cfc6e378fd1371903'],
+        'sources': ['%(namelower)s-%(version)s.tar.gz'],
+        'checksums': ['22911a30d682ee0540d656571c19a7b1806ce00b2be88a16f67218108b7b8cc2'],
     }),
 ]

Updated software phonopy-2.43.2-foss-2025b.eb

Diff against phonopy-2.40.0-foss-2024a.eb

easybuild/easyconfigs/p/phonopy/phonopy-2.40.0-foss-2024a.eb

diff --git a/easybuild/easyconfigs/p/phonopy/phonopy-2.40.0-foss-2024a.eb b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
index 2cc894f553..f5e63a3657 100644
--- a/easybuild/easyconfigs/p/phonopy/phonopy-2.40.0-foss-2024a.eb
+++ b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
@@ -1,39 +1,36 @@
 easyblock = 'PythonBundle'
 
 name = 'phonopy'
-version = '2.40.0'
+version = '2.43.2'
 
 homepage = 'https://phonopy.github.io/phonopy/'
 description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
 builddependencies = [
-    ('scikit-build-core', '0.10.6'),
+    ('scikit-build-core', '0.11.5'),
+    ('nanobind', '2.9.2'),
 ]
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),  # for numpy
-    ('matplotlib', '3.9.2'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('matplotlib', '3.10.5'),
     ('PyYAML', '6.0.2'),
-    ('h5py', '3.12.1'),
-    ('spglib-python', '2.5.0'),
-    ('cp2k-input-tools', '0.9.1'),
-    ('nanobind', '2.5.0'),
+    ('h5py', '3.14.0'),
+    ('spglib-python', '2.6.0'),
 ]
 
 exts_list = [
-    ('symfc', '1.4.0', {
-        'checksums': ['ac5bb7401bc87f91d3b78314dfaa8a5acbddbd8745d085dc0fd8b6c65d59dde4'],
+    ('symfc', '1.5.4', {
+        'checksums': ['7877ba2e7bfaf54d1da0184b45714e873f5e61297270478d49c28c6b0ae063a1'],
     }),
     (name, version, {
-        'patches': ['phonopy-%(version)s_old_license_syntax.patch'],
-        'checksums': [
-            {'phonopy-2.40.0.tar.gz': '65e8cb40b8feecba070142264ff495fd72b9f7f8bfd0b064a1c88ce4efb2eee6'},
-            {'phonopy-2.40.0_old_license_syntax.patch':
-             'e48220d77cf46a8537d07260d0b723d3a218e3276d33ee939538568822cf0a4a'},
-        ],
+        'runtest': "pytest -vvvs test",
+        'testinstall': True,
+        'checksums': ['91da896808838be0cd0c02f82543ca2f6627816cfdae224843dd59ff65ca58dd'],
     }),
 ]
Diff against phonopy-2.22.1-foss-2023b.eb

easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
index 77e5ac135d..f5e63a3657 100644
--- a/easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
@@ -1,24 +1,37 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'phonopy'
-version = '2.22.1'
+version = '2.43.2'
 
 homepage = 'https://phonopy.github.io/phonopy/'
 description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-sources = [SOURCE_TAR_GZ]
-checksums = ['9eec7aff5cf5c41afee3e7d6ad1fe839cfb354e23d8fad29fd21c700f67e8562']
+builddependencies = [
+    ('scikit-build-core', '0.11.5'),
+    ('nanobind', '2.9.2'),
+]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),  # for numpy
-    ('matplotlib', '3.8.2'),
-    ('PyYAML', '6.0.1'),
-    ('h5py', '3.11.0'),
-    ('spglib-python', '2.5.0'),
-    ('cp2k-input-tools', '0.9.1'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('matplotlib', '3.10.5'),
+    ('PyYAML', '6.0.2'),
+    ('h5py', '3.14.0'),
+    ('spglib-python', '2.6.0'),
+]
+
+exts_list = [
+    ('symfc', '1.5.4', {
+        'checksums': ['7877ba2e7bfaf54d1da0184b45714e873f5e61297270478d49c28c6b0ae063a1'],
+    }),
+    (name, version, {
+        'runtest': "pytest -vvvs test",
+        'testinstall': True,
+        'checksums': ['91da896808838be0cd0c02f82543ca2f6627816cfdae224843dd59ff65ca58dd'],
+    }),
 ]
 
 sanity_check_paths = {
Diff against phonopy-2.20.0-foss-2023a.eb

easybuild/easyconfigs/p/phonopy/phonopy-2.20.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/p/phonopy/phonopy-2.20.0-foss-2023a.eb b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
index 8a50217442..f5e63a3657 100644
--- a/easybuild/easyconfigs/p/phonopy/phonopy-2.20.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/phonopy/phonopy-2.43.2-foss-2025b.eb
@@ -1,24 +1,37 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'phonopy'
-version = '2.20.0'
+version = '2.43.2'
 
 homepage = 'https://phonopy.github.io/phonopy/'
 description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-sources = [SOURCE_TAR_GZ]
-checksums = ['a5e2f9d1bd6efad051c6dfd4d9296846f4bd2d378c5c48eb179177656849999e']
+builddependencies = [
+    ('scikit-build-core', '0.11.5'),
+    ('nanobind', '2.9.2'),
+]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),  # for numpy
-    ('matplotlib', '3.7.2'),
-    ('PyYAML', '6.0'),
-    ('h5py', '3.9.0'),
-    ('spglib-python', '2.1.0'),
-    ('cp2k-input-tools', '0.9.1'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('matplotlib', '3.10.5'),
+    ('PyYAML', '6.0.2'),
+    ('h5py', '3.14.0'),
+    ('spglib-python', '2.6.0'),
+]
+
+exts_list = [
+    ('symfc', '1.5.4', {
+        'checksums': ['7877ba2e7bfaf54d1da0184b45714e873f5e61297270478d49c28c6b0ae063a1'],
+    }),
+    (name, version, {
+        'runtest': "pytest -vvvs test",
+        'testinstall': True,
+        'checksums': ['91da896808838be0cd0c02f82543ca2f6627816cfdae224843dd59ff65ca58dd'],
+    }),
 ]
 
 sanity_check_paths = {

Updated software pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb

Diff against pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb

easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb

diff --git a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
index 1282497312..5f16d27341 100644
--- a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb
+++ b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
@@ -1,8 +1,8 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron-gpl'
-version = '0.0.5-20250512'
-local_commit = 'd2d8680'
+version = '0.0.5-20251021'
+local_commit = '5a3b6ef'
 versionsuffix = '-mbocus'
 
 homepage = 'https://github.com/mbocus/pyiron_gpl'
@@ -10,12 +10,13 @@ description = """Additional modules for the pyiron IDE licensed under GPLv3.
 Sources are from fork of pyiron-gpl by mbocus.
 """
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
-    ('pyiron', '0.5.2-20250921'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('pyiron', '0.5.2-20251013'),
     ('iodata', '1.0.0a8'),
 ]
 
@@ -33,7 +34,7 @@ exts_list = [
             'download_filename': f'{local_commit}.tar.gz',
             'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz',
         }],
-        'checksums': ['305ec6688bb7f7c976797aa470e3b6e1009ac46315909b10553e878e912039d6'],
+        'checksums': ['17edf2e8ca802fd2faba0ba1fb3741243df92d0ee9af1eed693d353e9ad18b31'],
     }),
 ]
Diff against pyiron-gpl-0.0.5-20250512-foss-2023b-mbocus.eb

easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2023b-mbocus.eb

diff --git a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2023b-mbocus.eb b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
index 01b5efe278..5f16d27341 100644
--- a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2023b-mbocus.eb
+++ b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
@@ -1,8 +1,8 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'pyiron-gpl'
-version = '0.0.5-20250512'
-local_commit = 'd2d8680'
+version = '0.0.5-20251021'
+local_commit = '5a3b6ef'
 versionsuffix = '-mbocus'
 
 homepage = 'https://github.com/mbocus/pyiron_gpl'
@@ -10,24 +10,34 @@ description = """Additional modules for the pyiron IDE licensed under GPLv3.
 Sources are from fork of pyiron-gpl by mbocus.
 """
 
-source_urls = ['https://github.com/mbocus/pyiron_gpl/archive/']
-sources = [{'download_filename': f'{local_commit}.tar.gz', 'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz'}]
-checksums = ['305ec6688bb7f7c976797aa470e3b6e1009ac46315909b10553e878e912039d6']
-
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('pyiron', '0.5.2'),
-    ('iodata', '1.0.0a5'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('pyiron', '0.5.2-20251013'),
+    ('iodata', '1.0.0a8'),
 ]
 
-# unpin deps versions and fix versioneer error
-preinstallopts = (
-    rf"""sed -i -e "s/\('.*\)==[^']\+',/\1',/g" -e 's/versioneer.get_version(),/"{version}",/' setup.py && """
+# fix version and unpin dep versions
+local_preinstallopts = (
+    rf"""sed -i -e "s/\('.*\)==[^']\+',/\1',/g" -e 's/versioneer.get_version(),/"{version}",/' -e "s/==[^']*//" """
+    "setup.py && "
 )
 
+exts_list = [
+    (name, version, {
+        'preinstallopts': local_preinstallopts,
+        'source_urls': ['https://github.com/mbocus/pyiron_gpl/archive/'],
+        'sources':  [{
+            'download_filename': f'{local_commit}.tar.gz',
+            'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz',
+        }],
+        'checksums': ['17edf2e8ca802fd2faba0ba1fb3741243df92d0ee9af1eed693d353e9ad18b31'],
+    }),
+]
+
 # fix __version__
 postinstallcmds = [
     f"sed -i -e 's/0.1.1/{version}/' -e '/get_versions/d' "
Diff against pyiron-gpl-0.0.5-foss-2023b.eb

easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-foss-2023b.eb b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
index cfad3fd8f5..5f16d27341 100644
--- a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20251021-foss-2025b-mbocus.eb
@@ -1,32 +1,48 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'pyiron-gpl'
-version = '0.0.5'
+version = '0.0.5-20251021'
+local_commit = '5a3b6ef'
+versionsuffix = '-mbocus'
 
-homepage = 'https://github.com/pyiron/pyiron_gpl'
+homepage = 'https://github.com/mbocus/pyiron_gpl'
 description = """Additional modules for the pyiron IDE licensed under GPLv3.
+Sources are from fork of pyiron-gpl by mbocus.
 """
 
-sources = [SOURCE_TAR_GZ]
-checksums = ['1136b2c796f14a34774f01293c885704acafcacc0cdf70b017e09eb9929d380a']
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-toolchain = {'name': 'foss', 'version': '2023b'}
-
-builddependencies = [('hatchling', '1.18.0')]
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('molmod', '1.4.8'),
-    ('QuickFF', '2.2.8'),
-    ('TAMkin', '1.2.6'),
-    ('SQLAlchemy', '2.0.29'),
-    ('PyYAML', '6.0.1'),
-    ('tqdm', '4.66.2'),
-    ('pyiron', '0.5.2'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('pyiron', '0.5.2-20251013'),
+    ('iodata', '1.0.0a8'),
+]
+
+# fix version and unpin dep versions
+local_preinstallopts = (
+    rf"""sed -i -e "s/\('.*\)==[^']\+',/\1',/g" -e 's/versioneer.get_version(),/"{version}",/' -e "s/==[^']*//" """
+    "setup.py && "
+)
+
+exts_list = [
+    (name, version, {
+        'preinstallopts': local_preinstallopts,
+        'source_urls': ['https://github.com/mbocus/pyiron_gpl/archive/'],
+        'sources':  [{
+            'download_filename': f'{local_commit}.tar.gz',
+            'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz',
+        }],
+        'checksums': ['17edf2e8ca802fd2faba0ba1fb3741243df92d0ee9af1eed693d353e9ad18b31'],
+    }),
 ]
 
-# unpin scipy and numpy versions
-preinstallopts = "sed -i -e 's/>=1.26.4//' -e 's/>=1.12.0//' setup.py && "
+# fix __version__
+postinstallcmds = [
+    f"sed -i -e 's/0.1.1/{version}/' -e '/get_versions/d' "
+    "%(installdir)s/lib/python%(pyshortver)s/site-packages/pyiron_gpl/__init__.py"
+]
 
 check_ldshared = True

Updated software pyiron-0.5.2-20251013-foss-2025b.eb

Diff against pyiron-0.5.2-20250921-foss-2024a.eb

easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20250921-foss-2024a.eb

diff --git a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20250921-foss-2024a.eb b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
index c1d8654d13..a7fbc9ba14 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20250921-foss-2024a.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
@@ -1,152 +1,133 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.2-20250921'
-local_commit = '7ed460'
+version = '0.5.2-20251013'
+local_commit = 'fc12676'
 
 homepage = 'https://github.com/pyiron/pyiron'
 description = "An integrated development environment (IDE) for computational materials science."
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
 builddependencies = [
-    ('poetry', '1.8.3'),
-    ('hatchling', '1.24.2'),
-    ('pybind11', '2.13.6'),
+    ('poetry', '2.1.3'),
+    ('hatchling', '1.27.0'),
 ]
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
-    ('Python-bundle-PyPI', '2024.06'),
-    ('ASE', '3.23.0'),
-    ('phonopy', '2.40.0'),
-    ('scikit-learn', '1.5.2'),
-    ('nglview', '3.1.4'),
-    ('h5py', '3.12.1'),
-    ('SQLAlchemy', '2.0.36'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('ASE', '3.26.0'),
+    ('Deprecated', '1.3.1'),
+    ('GitPython', '3.1.45'),
+    ('graphviz-python', '0.21'),
+    ('h5py', '3.14.0'),
+    ('matplotlib', '3.10.5'),
+    ('networkx', '3.5'),
+    ('nglview', '4.0'),
+    ('phonopy', '2.43.2'),
+    ('Pint', '0.25'),
     ('PyYAML', '6.0.2'),
-    ('tqdm', '4.66.5'),
-    ('GitPython', '3.1.43'),
-    ('Pint', '0.24.4'),
     ('PyTables', '3.10.2'),
-    ('PyZMQ', '26.2.0'),
-    ('ruamel.yaml', '0.18.6'),
-    ('matplotlib', '3.9.2'),
-    ('spglib-python', '2.5.0'),
-    ('graphviz-python', '0.21'),
-    ('flit-core', '3.12.0'),
-    ('pymatgen', '2025.6.14'),
-    ('setuptools', '80.9.0'),
+    ('PyZMQ', '27.1.0'),
+    ('pydantic', '2.11.9'),
+    ('pymatgen', '2025.10.7'),
+    ('pybind11', '3.0.0'),
+    ('ruamel.yaml', '0.18.14'),
+    ('spglib-python', '2.6.0'),
+    ('scikit-learn', '1.7.1'),
+    ('SQLAlchemy', '2.0.41'),
+    ('tqdm', '4.67.1'),
 ]
 
 exts_list = [
-    ('packaging', '25.0', {
-        'checksums': ['d443872c98d677bf60f6a1f2f8c1cb748e8fe762d2bf9d3148b5599295b0fc4f'],
-    }),
-    ('typing_extensions', '4.14.0', {
-        'checksums': ['8676b788e32f02ab42d9e7c61324048ae4c6d844a399eebace3d4979d75ceef4'],
-    }),
-    ('isodate', '0.7.2', {
-        'checksums': ['4cd1aa0f43ca76f4a6c6c0292a85f40b35ec2e43e315b59f06e6d32171a953e6'],
-    }),
-    ('rdflib', '7.1.4', {
-        'checksums': ['fed46e24f26a788e2ab8e445f7077f00edcf95abb73bcef4b86cefa8b62dd174'],
-    }),
     ('prettytable', '3.7.0', {
         'checksums': ['ef8334ee40b7ec721651fc4d37ecc7bb2ef55fde5098d994438f0dfdaa385c0c'],
     }),
     ('typeguard', '4.4.4', {
         'checksums': ['3a7fd2dffb705d4d0efaed4306a704c89b9dee850b688f060a8b1615a79e5f74'],
     }),
-    ('owlrl', '7.1.3', {
-        'checksums': ['c9acf66135821ed7a6c4e002387bdb60a5804c86bf0210310df7d5a5da5d2eb1'],
+    ('rdflib', '7.1.4', {
+        'checksums': ['fed46e24f26a788e2ab8e445f7077f00edcf95abb73bcef4b86cefa8b62dd174'],
+    }),
+    ('owlrl', '7.1.4', {
+        'checksums': ['60bd4067e346b9111f0a2924565afe97ac6595b98b2bbe953928b5113971daf7'],
     }),
     ('pyshacl', '0.30.1', {
         'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
         'checksums': ['d7e0c21b25e948bb643dbc5db6258da64a90a8ac89055c1fe562b469031072aa'],
     }),
-    ('deprecated', '1.2.18', {
-        'checksums': ['422b6f6d859da6f2ef57857761bfb392480502a64c3028ca9bbe86085d72115d'],
-    }),
-    ('semantikon', '0.0.20', {
-        'checksums': ['ebd6c2790be5d57955cecb5a670010b1cefb3d32c8f57bb946c8be678b9f5d5d'],
+    ('semantikon', '0.0.22', {
+        # unpin networkx version
+        'preinstallopts': """sed -i 's/>=3.4.2,</==/' pyproject.toml && """,
+        'checksums': ['c9dbb844619c20159dc8407c51a45eab779b1b2b705887a7e2717cbe21c4dfe2'],
     }),
-    ('executorlib', '1.7.1', {
-        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
+    ('sphinx_parser', '0.1.2', {
+        'checksums': ['4dd74b0e6dad055530916f818ee44952d817a0c10767916259171962d6e11283'],
     }),
-    ('sphinx_parser', '0.1.0', {
-        'checksums': ['19a0fb45671fc011e1b0b8f192b6691419a1e3b394bfdac2fb1aaa2a3cf5782f'],
-    }),
-    ('pyscal3', '3.2.7', {
+    ('pyscal3', '3.3.0', {
         'source_urls': ['https://github.com/pyscal/pyscal3/archive'],
         'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
-        'checksums': ['a5e86e61abe7a0a37aada16ffeb56cbd0d8761c80acb248dd089ca0be2e9cc1f'],
-        # pybind11 is only a build dependency for pyscal3
-        'preinstallopts': """sed -i "s/'pybind11',//g" setup.py && """,
-    }),
-    ('msgpack', '1.1.1', {
-        'checksums': ['77b79ce34a2bdab2594f490c8e80dd62a02d650b91a75159a63ec413b8d104cd'],
-    }),
-    ('h5io', '0.2.4', {
-        'checksums': ['473efdf172f3fc9cddf19131ad281a5ff085c18579b3adce287ba873bbb12603'],
-    }),
-    ('h5io_browser', '0.1.5', {
-        'checksums': ['2ad592da0e9ff65364e4a4554c7ff45b1787b64dc22300364e8ff370ea0bcd5d'],
-    }),
-    ('pysqa', '0.2.3', {
-        'checksums': ['ef7441281ef62fe9418c44a63f9a899a87b276d0183f9389afb3ff8cb9ddbcea'],
-    }),
-    ('pyfileindex', '0.0.32', {
-        'checksums': ['d2ade3c21761fd50395a9cf827618851d6b334cd8cffb19da7434d7c3d8018ac'],
-    }),
-    ('traitlets', '5.14.3', {
-        'checksums': ['9ed0579d3502c94b4b3732ac120375cda96f923114522847de4b3bb98b96b6b7'],
+        'checksums': ['69ca7b4f7ef9a220825bcdc807e3f63b79cd84902dce1522645f2a0752ed079f'],
     }),
     ('seekpath', '2.1.0', {
         'checksums': ['31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4'],
     }),
-    ('structuretoolkit', '0.0.34', {
-        'checksums': ['da9fa5f4e07fc9b4798feb622cff778312b9a2cb70ee671665f6a8afb63c66d4'],
+    ('structuretoolkit', '0.0.35', {
+        # unpin python version
+        'preinstallopts': """sed -i 's/, <3.13//' pyproject.toml && """,
+        'checksums': ['ef19cc705ac5065f87c26a4399bad176fcf369aa2d6b29bc553f7758458befdd'],
     }),
     ('defusedxml', '0.7.1', {
         'checksums': ['1bb3032db185915b62d7c6209c5a8792be6a32ab2fedacc84e01b52c51aa3e69'],
     }),
-    ('atomistics', '0.2.5', {
-        'checksums': ['9d2e75151a53841e6402373126c59424089008ed4d1cf13bf8e0216bb10fcf53'],
+    ('atomistics', '0.3.1', {
+        'checksums': ['8676af9a59f1b5736c61a2f3d3005a89e640e5ecef4b97cd4b31a1aa5f00da87'],
     }),
     ('pyfiglet', '0.8.post1', {
         'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
     }),
-    ('mendeleev', '0.19.0', {
-        'preinstallopts': "sed -i 's/2.9.2/2.9.1/' pyproject.toml && ",
-        'checksums': ['7d513a3be0c2b45369c3c041eb949a76bc92ee42d833b1dee0048a919d3f9a78'],
+    ('mendeleev', '1.1.0', {
+        'checksums': ['34081dd9ae58823287382e8defde8276003d8c2784367bb1271e8e32e7fd07e8'],
+    }),
+    ('executorlib', '1.7.1', {
+        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
     }),
-    ('pylammpsmpi', '0.3.0', {
-        'checksums': ['f2617f38715ac60f8d4fef982acdad41da38d9f2524555beaf0e68eb1dbc11d3'],
+    ('h5io', '0.2.5', {
+        'checksums': ['265bc9c24508b30575e8a8806b19cd4440643ff26f8b82b51d0280444807eed8'],
     }),
-    ('pyiron_base', '0.15.1', {
-        'checksums': ['62806100d8a70b82a34b4607dc85815a2c1d2a9e2d2eb34d3607040c0f48c6dc'],
+    ('h5io_browser', '0.2.1', {
+        'checksums': ['ffbe9f368f9ea9a563007bd7d0e85fc9854988d910f165e71ac75594db0c70a3'],
     }),
-    ('pyiron_dataclasses', '0.0.4', {
+    ('pyfileindex', '0.0.40', {
+        'checksums': ['1a66ecf2f026209ff9da8034b24609b8f0c12eec7d248864d3d502677caaa152'],
+    }),
+    ('pysqa', '0.3.1', {
+        'checksums': ['5acd168b2a8d3173bbaf15286f00b6e7de4c01a6ada282ab95597187f6102879'],
+    }),
+    ('pylammpsmpi', '0.3.3', {
+        'checksums': ['c1189a61b2468ab8deb37a6cacf6226cb6ca8f7d0d8a7bb97754e8039b2d9852'],
+    }),
+    ('%(name)s_dataclasses', '0.0.4', {
         'checksums': ['4d0889f159dcecdd35353d7ab2fd9eb68c196c73d1bbb6723648a73336a2cd55'],
     }),
-    ('pyiron_snippets', '0.2.0', {
-        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
+    ('%(name)s_base', '0.15.4', {
+        'checksums': ['511a5257b475284e086ff6b4f688cac05199f472c1faeb035b79e3699689c18c'],
     }),
-    ('pyiron_atomistics', '0.7.18', {
-        'patches': ['pyiron_atomistics-0.7.18_unpin-dep-versions.patch'],
-        'checksums': [
-            {'pyiron_atomistics-0.7.18.tar.gz': '5d16a3e39abf4bff6be366c8c135a65323bfc648ed9d2cd98a8fe1d497f185fd'},
-            {'pyiron_atomistics-0.7.18_unpin-dep-versions.patch':
-             '6ac9369191dfef4a85b59fc0d3035489d53ad89cc19cb39fa59577843ff9edf6'},
-        ],
+    ('%(name)s_lammps', '0.4.8', {
+        'checksums': ['113fbd7c6fcddd73125eb4fbf42a63679c1d5b36318dd168d98345c4ca6c0010'],
     }),
-    ('pyiron_lammps', '0.4.6', {
-        'checksums': ['ecf36ec09c4c27ab099b234f064712867d14b4ff34760a1c6abd6cece2cfebe6'],
+    ('%(name)s_snippets', '1.0.1', {
+        'checksums': ['540f8d6f1e63115f20b91a6edde6d78a205d25880577a54f724a258d65e4e2c2'],
     }),
-    ('pyiron_vasp', '0.2.12', {
-        'checksums': ['d6c73cd7cc5536a4d40d77bf9823af4fe979ea854f78f2c77a9356084246c495'],
+    ('%(name)s_vasp', '0.2.14', {
+        'checksums': ['94652416a51644decc61b559e485df9dc669525efa841354fc7b9ee8e92cf8f1'],
+    }),
+    ('%(name)s_atomistics', '0.8.1', {
+        # unpin dependencies version
+        'preinstallopts': """sed -i -e '25,49 s/==.*/",/' -e '25,49 s/mp-api.*/mp-api",/' pyproject.toml && """,
+        'checksums': ['2bed95078996ecc03695984fea22dd1582444396b5dd7e7d57d104c9decd5680'],
     }),
     (name, version, {
         'source_urls': ['https://github.com/pyiron/pyiron/archive'],
@@ -154,10 +135,22 @@ exts_list = [
             'download_filename': f'{local_commit}.tar.gz',
             'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz'
         }],
-        'checksums': ['4792bff6c13f7a07a2835bc5b7963400ea6f08392b0ad4ece1e31f6f42e09075'],
+        # fix pyiron version
+        'preinstallopts ': [
+            "sed -i -e "
+            "'/import versioneer/d' -e "
+            """'s/versioneer.get_version()/"%(version)s"/' """
+            "setup.py && "
+        ],
+        'checksums': ['418cb645c13e6b43779fbd8136984ce1c30808d244ef9f807c2ebb2449000c6e'],
     }),
 ]
 
-check_ldshared = True
+sanity_check_paths = {
+    'files': ['bin/%(name)s'],
+    'dirs': ['lib', 'bin', 'include'],
+}
+
+sanity_check_commands = ["%(name)s -h"]
 
 moduleclass = 'tools'
Diff against pyiron-0.5.2-foss-2023b.eb

easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-foss-2023b.eb b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
index cb1667563d..a7fbc9ba14 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
@@ -1,123 +1,156 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.2'
+version = '0.5.2-20251013'
+local_commit = 'fc12676'
 
 homepage = 'https://github.com/pyiron/pyiron'
 description = "An integrated development environment (IDE) for computational materials science."
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
 builddependencies = [
-    ('poetry', '1.6.1'),
-    ('hatchling', '1.18.0'),
+    ('poetry', '2.1.3'),
+    ('hatchling', '1.27.0'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('Python-bundle-PyPI', '2023.10'),
-    ('pymatgen', '2024.5.1'),
-    ('ASE', '3.23.0'),
-    ('phonopy', '2.22.1'),
-    ('scikit-learn', '1.4.0'),
-    ('nglview', '3.1.4'),
-    ('h5py', '3.11.0'),
-    ('SQLAlchemy', '2.0.29'),
-    ('PyYAML', '6.0.1'),
-    ('tqdm', '4.66.2'),
-    ('GitPython', '3.1.42'),
-    ('Pint', '0.24'),
-    ('PyTables', '3.9.2'),
-    ('PyZMQ', '25.1.2'),
-    ('ruamel.yaml', '0.18.6'),
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('ASE', '3.26.0'),
+    ('Deprecated', '1.3.1'),
+    ('GitPython', '3.1.45'),
+    ('graphviz-python', '0.21'),
+    ('h5py', '3.14.0'),
+    ('matplotlib', '3.10.5'),
+    ('networkx', '3.5'),
+    ('nglview', '4.0'),
+    ('phonopy', '2.43.2'),
+    ('Pint', '0.25'),
+    ('PyYAML', '6.0.2'),
+    ('PyTables', '3.10.2'),
+    ('PyZMQ', '27.1.0'),
+    ('pydantic', '2.11.9'),
+    ('pymatgen', '2025.10.7'),
+    ('pybind11', '3.0.0'),
+    ('ruamel.yaml', '0.18.14'),
+    ('spglib-python', '2.6.0'),
+    ('scikit-learn', '1.7.1'),
+    ('SQLAlchemy', '2.0.41'),
+    ('tqdm', '4.67.1'),
 ]
 
-check_ldshared = True
-
-_pyiron_atomistics_preinstallopts = (
-    "sed -i "
-    "-e 's/==3.22.1//g' "  # unpin ASE version
-    "-e 's/,<=3.10.0//g' "  # unpin h5py version
-    "-e 's/,<=0.23//g' "  # unpin Pint version
-    "-e 's/,<=2.3.1//g' "  # unpin spglib version
-    "pyproject.toml && "
-)
-
 exts_list = [
-    ('h5io', '0.2.2', {
-        'checksums': ['46cde79252b1a014e9bbc9c98efc2dd5aac01cc79931ac2226a55837a4bf49b8'],
-    }),
-    ('h5io_browser', '0.0.10', {
-        # unpin h5py version
-        'preinstallopts': "sed -i 's/,<=3.10.0//g' pyproject.toml && ",
-        'checksums': ['9110d61ac58b8b9c07cb472794977b36f7f10eb29fbb20565697b056f2a52497'],
-    }),
-    ('pyiron_snippets', '0.2.0', {
-        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
+    ('prettytable', '3.7.0', {
+        'checksums': ['ef8334ee40b7ec721651fc4d37ecc7bb2ef55fde5098d994438f0dfdaa385c0c'],
     }),
-    ('monty', '2024.12.10', {
-        'checksums': ['802f9b03a07172d4841dea63c60c51389be45c20b5ce21ffb2f78f7b4b99daa0'],
+    ('typeguard', '4.4.4', {
+        'checksums': ['3a7fd2dffb705d4d0efaed4306a704c89b9dee850b688f060a8b1615a79e5f74'],
     }),
-    ('pysqa', '0.1.17', {
-        'checksums': ['231780604fd46b714f6ba11d175d2294860912af4209eee263c68d4dd7b1c179'],
+    ('rdflib', '7.1.4', {
+        'checksums': ['fed46e24f26a788e2ab8e445f7077f00edcf95abb73bcef4b86cefa8b62dd174'],
     }),
-    ('pyfileindex', '0.0.23', {
-        'checksums': ['2d27ff6030f6bc0ffab501db49728ead0e0462614befc882b5addc3f32411796'],
+    ('owlrl', '7.1.4', {
+        'checksums': ['60bd4067e346b9111f0a2924565afe97ac6595b98b2bbe953928b5113971daf7'],
     }),
-    ('pyiron_dataclasses', '0.0.1', {
-        'checksums': ['23270dc5825b433da32d8716de49ca70514142b85fc1b2aaa93afd05bc4b7e91'],
+    ('pyshacl', '0.30.1', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['d7e0c21b25e948bb643dbc5db6258da64a90a8ac89055c1fe562b469031072aa'],
     }),
-    ('traitlets', '5.14.2', {
-        'checksums': ['8cdd83c040dab7d1dee822678e5f5d100b514f7b72b01615b26fc5718916fdf9'],
+    ('semantikon', '0.0.22', {
+        # unpin networkx version
+        'preinstallopts': """sed -i 's/>=3.4.2,</==/' pyproject.toml && """,
+        'checksums': ['c9dbb844619c20159dc8407c51a45eab779b1b2b705887a7e2717cbe21c4dfe2'],
     }),
-    ('pympipool', '0.7.17', {
-        'checksums': ['9622bf98a025ac3da4578ca4ecefc008041a2ff17bbb7360f8ed1e0fdb78e8c2'],
+    ('sphinx_parser', '0.1.2', {
+        'checksums': ['4dd74b0e6dad055530916f818ee44952d817a0c10767916259171962d6e11283'],
     }),
-    ('pyiron_base', '0.8.0', {
-        # unpin pint, h5py, monty versions
-        'preinstallopts': "sed -i -e 's/,<=3.10.0//g' -e 's/,<=0.23//' -e 's/,<=2024.2.26//' pyproject.toml && ",
-        'runtest': "pytest -vvvs tests",
-        'testinstall': True,
-        'checksums': ['ef14fb0e1fd661512e06a9be8c05f2cbc352b61184c052f772d8d3d854e42c21'],
+    ('pyscal3', '3.3.0', {
+        'source_urls': ['https://github.com/pyscal/pyscal3/archive'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['69ca7b4f7ef9a220825bcdc807e3f63b79cd84902dce1522645f2a0752ed079f'],
     }),
     ('seekpath', '2.1.0', {
         'checksums': ['31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4'],
     }),
-    ('structuretoolkit', '0.0.21', {
-        # unpin ASE version
-        'preinstallopts': "sed -i 's/,<=3.22.1//g' pyproject.toml && ",
-        'checksums': ['42dc7cc13d0eb84390d8600f2136e1d6d244ebaba913119977ae0f69e308c97d'],
+    ('structuretoolkit', '0.0.35', {
+        # unpin python version
+        'preinstallopts': """sed -i 's/, <3.13//' pyproject.toml && """,
+        'checksums': ['ef19cc705ac5065f87c26a4399bad176fcf369aa2d6b29bc553f7758458befdd'],
     }),
     ('defusedxml', '0.7.1', {
         'checksums': ['1bb3032db185915b62d7c6209c5a8792be6a32ab2fedacc84e01b52c51aa3e69'],
     }),
-    ('atomistics', '0.1.24', {
-        # unpin ASE, spglib version
-        'preinstallopts': "sed -i -e 's/==3.22.1//g' -e 's/,<=2.3.1//' pyproject.toml && ",
-        'checksums': ['10336311db5829964f5d613a3dceca24523f78cacd91e3f15b6cfdec703f3c4a'],
+    ('atomistics', '0.3.1', {
+        'checksums': ['8676af9a59f1b5736c61a2f3d3005a89e640e5ecef4b97cd4b31a1aa5f00da87'],
     }),
     ('pyfiglet', '0.8.post1', {
         'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
     }),
-    ('mendeleev', '0.15.0', {
-        'checksums': ['c8fabc213886d80973ce472f21891d43d78e2eecf9a39a1f4842eeb0d256aa7c'],
+    ('mendeleev', '1.1.0', {
+        'checksums': ['34081dd9ae58823287382e8defde8276003d8c2784367bb1271e8e32e7fd07e8'],
+    }),
+    ('executorlib', '1.7.1', {
+        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
+    }),
+    ('h5io', '0.2.5', {
+        'checksums': ['265bc9c24508b30575e8a8806b19cd4440643ff26f8b82b51d0280444807eed8'],
+    }),
+    ('h5io_browser', '0.2.1', {
+        'checksums': ['ffbe9f368f9ea9a563007bd7d0e85fc9854988d910f165e71ac75594db0c70a3'],
+    }),
+    ('pyfileindex', '0.0.40', {
+        'checksums': ['1a66ecf2f026209ff9da8034b24609b8f0c12eec7d248864d3d502677caaa152'],
     }),
-    ('mp-api', '0.41.2', {
-        'checksums': ['dc6c840da150013859bd407cadd0567fa046e5f78c2f72c5a8dd4b1b00916122'],
+    ('pysqa', '0.3.1', {
+        'checksums': ['5acd168b2a8d3173bbaf15286f00b6e7de4c01a6ada282ab95597187f6102879'],
     }),
-    ('pylammpsmpi', '0.2.15', {
-        'checksums': ['787d943f20e878d3e949e77ee0ae24233c4c87dfbc6cef0a0e8ff31e226e510f'],
+    ('pylammpsmpi', '0.3.3', {
+        'checksums': ['c1189a61b2468ab8deb37a6cacf6226cb6ca8f7d0d8a7bb97754e8039b2d9852'],
     }),
-    ('pyiron_atomistics', '0.5.0', {
-        'preinstallopts': _pyiron_atomistics_preinstallopts,
-        'runtest': "pytest -vvvs tests",
-        'testinstall': True,
-        'checksums': ['f668b38e3f27141e70ca381d1a2918a1eb0f3a33b356f84c3d97ffeec0d008b9'],
+    ('%(name)s_dataclasses', '0.0.4', {
+        'checksums': ['4d0889f159dcecdd35353d7ab2fd9eb68c196c73d1bbb6723648a73336a2cd55'],
+    }),
+    ('%(name)s_base', '0.15.4', {
+        'checksums': ['511a5257b475284e086ff6b4f688cac05199f472c1faeb035b79e3699689c18c'],
+    }),
+    ('%(name)s_lammps', '0.4.8', {
+        'checksums': ['113fbd7c6fcddd73125eb4fbf42a63679c1d5b36318dd168d98345c4ca6c0010'],
+    }),
+    ('%(name)s_snippets', '1.0.1', {
+        'checksums': ['540f8d6f1e63115f20b91a6edde6d78a205d25880577a54f724a258d65e4e2c2'],
+    }),
+    ('%(name)s_vasp', '0.2.14', {
+        'checksums': ['94652416a51644decc61b559e485df9dc669525efa841354fc7b9ee8e92cf8f1'],
+    }),
+    ('%(name)s_atomistics', '0.8.1', {
+        # unpin dependencies version
+        'preinstallopts': """sed -i -e '25,49 s/==.*/",/' -e '25,49 s/mp-api.*/mp-api",/' pyproject.toml && """,
+        'checksums': ['2bed95078996ecc03695984fea22dd1582444396b5dd7e7d57d104c9decd5680'],
     }),
     (name, version, {
-        'checksums': ['eaa30c944cc24da1088ca7d7ab008524fda260a97f40e0cf02619d3c1ed53f7b'],
+        'source_urls': ['https://github.com/pyiron/pyiron/archive'],
+        'sources': [{
+            'download_filename': f'{local_commit}.tar.gz',
+            'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz'
+        }],
+        # fix pyiron version
+        'preinstallopts ': [
+            "sed -i -e "
+            "'/import versioneer/d' -e "
+            """'s/versioneer.get_version()/"%(version)s"/' """
+            "setup.py && "
+        ],
+        'checksums': ['418cb645c13e6b43779fbd8136984ce1c30808d244ef9f807c2ebb2449000c6e'],
     }),
 ]
 
+sanity_check_paths = {
+    'files': ['bin/%(name)s'],
+    'dirs': ['lib', 'bin', 'include'],
+}
+
+sanity_check_commands = ["%(name)s -h"]
+
 moduleclass = 'tools'
Diff against pyiron-0.5.1-foss-2023a.eb

easybuild/easyconfigs/p/pyiron/pyiron-0.5.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.1-foss-2023a.eb b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
index 5884c65344..a7fbc9ba14 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20251013-foss-2025b.eb
@@ -1,110 +1,156 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.1'
+version = '0.5.2-20251013'
+local_commit = 'fc12676'
 
 homepage = 'https://github.com/pyiron/pyiron'
 description = "An integrated development environment (IDE) for computational materials science."
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025b'}
 
-builddependencies = [('poetry', '1.5.1')]
-dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('Python-bundle-PyPI', '2023.06'),
-    ('matplotlib', '3.7.2'),
-    ('h5py', '3.9.0'),
-    ('PyYAML', '6.0'),
-    ('phonopy', '2.20.0'),
-    ('ASE', '3.22.1'),
-    ('PyTables', '3.8.0'),
-    ('nglview', '3.1.2'),
-    ('tqdm', '4.66.1'),
-    ('molmod', '1.4.8'),
-    ('scikit-learn', '1.3.1'),
-    ('yaff', '1.6.0'),
-    ('TAMkin', '1.2.6'),
-    ('QuickFF', '2.2.7'),
-    ('plotly.py', '5.16.0'),
-    ('GitPython', '3.1.40'),
-    ('dill', '0.3.7'),
-    ('sympy', '1.12'),
-    ('pymatgen', '2023.12.18'),
-    ('Pint', '0.23'),
-    ('SQLAlchemy', '2.0.25'),
+builddependencies = [
+    ('poetry', '2.1.3'),
+    ('hatchling', '1.27.0'),
 ]
 
-check_ldshared = True
+dependencies = [
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('ASE', '3.26.0'),
+    ('Deprecated', '1.3.1'),
+    ('GitPython', '3.1.45'),
+    ('graphviz-python', '0.21'),
+    ('h5py', '3.14.0'),
+    ('matplotlib', '3.10.5'),
+    ('networkx', '3.5'),
+    ('nglview', '4.0'),
+    ('phonopy', '2.43.2'),
+    ('Pint', '0.25'),
+    ('PyYAML', '6.0.2'),
+    ('PyTables', '3.10.2'),
+    ('PyZMQ', '27.1.0'),
+    ('pydantic', '2.11.9'),
+    ('pymatgen', '2025.10.7'),
+    ('pybind11', '3.0.0'),
+    ('ruamel.yaml', '0.18.14'),
+    ('spglib-python', '2.6.0'),
+    ('scikit-learn', '1.7.1'),
+    ('SQLAlchemy', '2.0.41'),
+    ('tqdm', '4.67.1'),
+]
 
 exts_list = [
-    ('h5io', '0.1.2', {
-        'checksums': ['6400543224c489f1cf487be551f892310fa7060fcd4935b84e515efdc1e1fa43'],
+    ('prettytable', '3.7.0', {
+        'checksums': ['ef8334ee40b7ec721651fc4d37ecc7bb2ef55fde5098d994438f0dfdaa385c0c'],
     }),
-    ('defusedxml', '0.6.0', {
-        'checksums': ['f684034d135af4c6cbb949b8a4d2ed61634515257a67299e5f940fbaa34377f5'],
+    ('typeguard', '4.4.4', {
+        'checksums': ['3a7fd2dffb705d4d0efaed4306a704c89b9dee850b688f060a8b1615a79e5f74'],
     }),
-    ('pysqa', '0.1.7', {
-        'checksums': ['fdc37e0178649750e7386b4e9b8287693ee2d47559723c11b9ad42afcfc55900'],
+    ('rdflib', '7.1.4', {
+        'checksums': ['fed46e24f26a788e2ab8e445f7077f00edcf95abb73bcef4b86cefa8b62dd174'],
     }),
-    ('pyfiglet', '0.8.post1', {
-        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    ('owlrl', '7.1.4', {
+        'checksums': ['60bd4067e346b9111f0a2924565afe97ac6595b98b2bbe953928b5113971daf7'],
+    }),
+    ('pyshacl', '0.30.1', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['d7e0c21b25e948bb643dbc5db6258da64a90a8ac89055c1fe562b469031072aa'],
     }),
-    ('mendeleev', '0.14.0', {
-        'checksums': ['1a89ccf05c708aebe627c5eb19ff5c6379585a2f9e588e1dcf9b03182fe61f3c'],
+    ('semantikon', '0.0.22', {
+        # unpin networkx version
+        'preinstallopts': """sed -i 's/>=3.4.2,</==/' pyproject.toml && """,
+        'checksums': ['c9dbb844619c20159dc8407c51a45eab779b1b2b705887a7e2717cbe21c4dfe2'],
     }),
-    ('pyfileindex', '0.0.18', {
-        'checksums': ['6d5acf2500f568667aa5273ae57692c2b62facbcaae7c0bbbf21ba3bdd904961'],
+    ('sphinx_parser', '0.1.2', {
+        'checksums': ['4dd74b0e6dad055530916f818ee44952d817a0c10767916259171962d6e11283'],
+    }),
+    ('pyscal3', '3.3.0', {
+        'source_urls': ['https://github.com/pyscal/pyscal3/archive'],
+        'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
+        'checksums': ['69ca7b4f7ef9a220825bcdc807e3f63b79cd84902dce1522645f2a0752ed079f'],
     }),
     ('seekpath', '2.1.0', {
         'checksums': ['31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4'],
     }),
-    (name, version, {
-        'modulename': False,
-        'checksums': ['2e5e3f892b7e49a15443569870aa4ea049951b71fe2ad1ad7f4ac7551d475788'],
-    }),
-    ('pyiron_base', '0.6.12', {
-        'patches': ['pyiron-0.5.1_fix-pyiron-base-version.patch'],
-        'source_urls': ['https://github.com/pyiron/pyiron_base/archive/refs/tags/'],
-        'checksums': [
-            {'pyiron_base-0.6.12.tar.gz': '7ef8fa8b21724776c1ced3ee1efb8484984234150a7f3da296577f90c63751cb'},
-            {'pyiron-0.5.1_fix-pyiron-base-version.patch':
-             'a6390dcd366e17361fb71f26c6d3b75835526bdf773d9ef535c02836fe551b31'},
-        ],
+    ('structuretoolkit', '0.0.35', {
+        # unpin python version
+        'preinstallopts': """sed -i 's/, <3.13//' pyproject.toml && """,
+        'checksums': ['ef19cc705ac5065f87c26a4399bad176fcf369aa2d6b29bc553f7758458befdd'],
     }),
-    ('atomistics', '0.1.15', {
-        'patches': ['pyiron-0.5.1_fix-atomistics-requirements.patch'],
-        'source_urls': ['https://github.com/pyiron/atomistics/archive/refs/tags/'],
-        'checksums': [
-            {'atomistics-0.1.15.tar.gz': 'e9c505cace0cbeb9ea5ed33799f332f5cc95230a05ba14b646475cff1bdecaee'},
-            {'pyiron-0.5.1_fix-atomistics-requirements.patch':
-             'deaa57c27be147efc7e4926f6795bfa421280a299fc96de8c0bae342e4770d6c'},
-        ],
+    ('defusedxml', '0.7.1', {
+        'checksums': ['1bb3032db185915b62d7c6209c5a8792be6a32ab2fedacc84e01b52c51aa3e69'],
     }),
-    ('pyiron_atomistics', '0.3.11', {
-        'patches': ['pyiron-0.5.1_fix-pyiron-atomistics-version.patch'],
-        'source_urls': ['https://github.com/pyiron/pyiron_atomistics/archive/refs/tags/'],
-        'checksums': [
-            {'pyiron_atomistics-0.3.11.tar.gz': '8c73c452fe60cb808961d22361f9b749488e3d50a8bda7f5c0132aea2f69e00f'},
-            {'pyiron-0.5.1_fix-pyiron-atomistics-version.patch':
-             '5c9b987cb63508f482bff696e252987e10df9b8ee8e860491583c8e547d4568c'},
-        ],
+    ('atomistics', '0.3.1', {
+        'checksums': ['8676af9a59f1b5736c61a2f3d3005a89e640e5ecef4b97cd4b31a1aa5f00da87'],
     }),
-    ('pylammpsmpi', '0.2.10', {
-        'patches': ['pyiron-0.5.1_fix-pylammpsmpi.patch'],
-        'source_urls': ['https://github.com/pyiron/pylammpsmpi/archive/refs/tags/'],
-        'checksums': [
-            {'pylammpsmpi-0.2.10.tar.gz': 'bd5af29a935dacbee743c3cc0bcc799e24e7c2483801f56cb9092a79f016f2ed'},
-            {'pyiron-0.5.1_fix-pylammpsmpi.patch':
-             'd7cacf8eb73cb43e47526bfa3f98157073c01cd88918f191f87d7e75ab4c7c30'},
-        ],
+    ('pyfiglet', '0.8.post1', {
+        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    }),
+    ('mendeleev', '1.1.0', {
+        'checksums': ['34081dd9ae58823287382e8defde8276003d8c2784367bb1271e8e32e7fd07e8'],
     }),
-    ('pympipool', '0.7.9', {
-        'checksums': ['5698181bc5dc9a69595fd00ff6a8ba651b77734ccf00df79ae3aea8aaf32790a'],
+    ('executorlib', '1.7.1', {
+        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
     }),
-    ('structuretoolkit', '0.0.15', {
-        'checksums': ['1a258a072055d0c20e9d56156afd4481cfc94c2612c1b908de4b274b423cc6e6'],
+    ('h5io', '0.2.5', {
+        'checksums': ['265bc9c24508b30575e8a8806b19cd4440643ff26f8b82b51d0280444807eed8'],
+    }),
+    ('h5io_browser', '0.2.1', {
+        'checksums': ['ffbe9f368f9ea9a563007bd7d0e85fc9854988d910f165e71ac75594db0c70a3'],
+    }),
+    ('pyfileindex', '0.0.40', {
+        'checksums': ['1a66ecf2f026209ff9da8034b24609b8f0c12eec7d248864d3d502677caaa152'],
+    }),
+    ('pysqa', '0.3.1', {
+        'checksums': ['5acd168b2a8d3173bbaf15286f00b6e7de4c01a6ada282ab95597187f6102879'],
+    }),
+    ('pylammpsmpi', '0.3.3', {
+        'checksums': ['c1189a61b2468ab8deb37a6cacf6226cb6ca8f7d0d8a7bb97754e8039b2d9852'],
+    }),
+    ('%(name)s_dataclasses', '0.0.4', {
+        'checksums': ['4d0889f159dcecdd35353d7ab2fd9eb68c196c73d1bbb6723648a73336a2cd55'],
+    }),
+    ('%(name)s_base', '0.15.4', {
+        'checksums': ['511a5257b475284e086ff6b4f688cac05199f472c1faeb035b79e3699689c18c'],
+    }),
+    ('%(name)s_lammps', '0.4.8', {
+        'checksums': ['113fbd7c6fcddd73125eb4fbf42a63679c1d5b36318dd168d98345c4ca6c0010'],
+    }),
+    ('%(name)s_snippets', '1.0.1', {
+        'checksums': ['540f8d6f1e63115f20b91a6edde6d78a205d25880577a54f724a258d65e4e2c2'],
+    }),
+    ('%(name)s_vasp', '0.2.14', {
+        'checksums': ['94652416a51644decc61b559e485df9dc669525efa841354fc7b9ee8e92cf8f1'],
+    }),
+    ('%(name)s_atomistics', '0.8.1', {
+        # unpin dependencies version
+        'preinstallopts': """sed -i -e '25,49 s/==.*/",/' -e '25,49 s/mp-api.*/mp-api",/' pyproject.toml && """,
+        'checksums': ['2bed95078996ecc03695984fea22dd1582444396b5dd7e7d57d104c9decd5680'],
+    }),
+    (name, version, {
+        'source_urls': ['https://github.com/pyiron/pyiron/archive'],
+        'sources': [{
+            'download_filename': f'{local_commit}.tar.gz',
+            'filename': f'%(name)s-%(version)s-{local_commit}.tar.gz'
+        }],
+        # fix pyiron version
+        'preinstallopts ': [
+            "sed -i -e "
+            "'/import versioneer/d' -e "
+            """'s/versioneer.get_version()/"%(version)s"/' """
+            "setup.py && "
+        ],
+        'checksums': ['418cb645c13e6b43779fbd8136984ce1c30808d244ef9f807c2ebb2449000c6e'],
     }),
 ]
 
+sanity_check_paths = {
+    'files': ['bin/%(name)s'],
+    'dirs': ['lib', 'bin', 'include'],
+}
+
+sanity_check_commands = ["%(name)s -h"]
+
 moduleclass = 'tools'

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pavelToman commented Nov 14, 2025

Test report by @pavelToman
SUCCESS
Build succeeded for 6 out of 6 (total: 37 mins 5 secs) (6 easyconfigs in total)
node4003.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/pavelToman/11929615eec522c27944126400f8bb5b for a full test report.

@pavelToman pavelToman mentioned this pull request Nov 14, 2025
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pavelToman commented Nov 14, 2025

Test report by @pavelToman
SUCCESS
Build succeeded for 6 out of 6 (total: 37 mins 44 secs) (6 easyconfigs in total)
node4201.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/7177151b9c0685e0de5d71ff5f0cddc9 for a full test report.

@boegel boegel mentioned this pull request Nov 19, 2025
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@boegel boegel added this to the next release (5.2.0) milestone Dec 15, 2025
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lgtm

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boegel commented Dec 15, 2025

@boegelbot please test @ jsc-zen3

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boegelbot commented Dec 15, 2025

@boegel: 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=24572 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24572 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 9157

Test results coming soon (I hope)...

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it is of no use to you (unless you think I have a bug, which I don't).

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boegelbot commented Dec 15, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 6 out of 6 (total: 32 mins 22 secs) (6 easyconfigs in total)
jsczen3c3.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/4ba2db85d23dd5c0d055e2ee9fe6491c for a full test report.

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boegel commented Dec 15, 2025

@boegelbot please test @ jsc-zen3

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boegelbot commented Dec 15, 2025

@boegel: 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=24572 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24572 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 9185

Test results coming soon (I hope)...

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it is of no use to you (unless you think I have a bug, which I don't).

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boegelbot commented Dec 15, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 5 out of 5 (total: 30 mins 59 secs) (5 easyconfigs in total)
jsczen3c3.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/661ff155c6bbad0c2d3ce6af7095af0f for a full test report.

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lgtm

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boegel commented Dec 15, 2025

Going in, thanks @pavelToman!

@boegel boegel merged commit 9cd7ccf into easybuilders:develop Dec 15, 2025
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@boegel boegel changed the title {chem,tools}[foss/2025b] pyiron-gpl v0.0.5-20251021, pyiron v0.5.2-20251013, iodata v1.0.0a8, ... w/ mbocus {chem,tools}[foss/2025b] pyiron-gpl v0.0.5-20251021, pyiron v0.5.2-20251013, iodata v1.0.0a8, phonopy v2.43.2, Pint v0.25 Dec 23, 2025
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pyiron + nglview

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