{chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-20250921, iodata v1.0.0a8 w/ mbocus by pavelToman · Pull Request #24007 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-09-25T15:00:52Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#573

requires:

{chem,lib,tools}[foss/2024a] pymatgen v2025.6.14, paramiko v3.5.1, uncertainties v3.2.3 #24140

…yiron-0.5.2-2025-9-21-foss-2024a.eb, iodata-1.0.0a8-foss-2024a.eb

github-actions · 2025-09-25T15:01:20Z

Updated software `graphviz-python-0.21-GCCcore-13.3.0.eb`

Diff against graphviz-python-0.21-GCCcore-14.3.0.eb

easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-14.3.0.eb

diff --git a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-14.3.0.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
index 517062921c..8bac31bf93 100644
--- a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-14.3.0.eb
+++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
@@ -1,4 +1,4 @@
-easyblock = 'PythonBundle'
+easyblock = 'PythonPackage'
 
 name = 'graphviz-python'
 version = '0.21'
@@ -6,19 +6,22 @@ version = '0.21'
 homepage = 'https://pypi.python.org/pypi/graphviz'
 description = """Simple Python interface for Graphviz"""
 
-toolchain = {'name': 'GCCcore', 'version': '14.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
-builddependencies = [('binutils', '2.44')]
+source_urls = ['https://pypi.python.org/packages/source/g/graphviz']
+sources = ['graphviz-%(version)s.tar.gz']
+checksums = ['20743e7183be82aaaa8ad6c93f8893c923bd6658a04c32ee115edb3c8a835f78']
 
-dependencies = [
-    ('Python', '3.13.5'),
-    ('Graphviz', '13.1.2'),
+builddependencies = [
+    ('binutils', '2.42'),
 ]
 
-exts_list = [
-    ('graphviz', version, {
-        'checksums': ['20743e7183be82aaaa8ad6c93f8893c923bd6658a04c32ee115edb3c8a835f78'],
-    }),
+dependencies = [
+    ('Python', '3.12.3'),
+    ('Graphviz', '12.2.0'),
+    ('setuptools', '80.9.0'),
 ]
 
+options = {'modulename': 'graphviz'}
+
 moduleclass = 'vis'

Diff against graphviz-python-0.20.1-GCCcore-13.2.0.eb

easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-13.2.0.eb

diff --git a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-13.2.0.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
index a01a29ff83..8bac31bf93 100644
--- a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-13.2.0.eb
+++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
@@ -1,24 +1,25 @@
 easyblock = 'PythonPackage'
 
 name = 'graphviz-python'
-version = '0.20.1'
+version = '0.21'
 
 homepage = 'https://pypi.python.org/pypi/graphviz'
 description = """Simple Python interface for Graphviz"""
 
-toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://pypi.python.org/packages/source/g/graphviz']
-sources = ['graphviz-%(version)s.zip']
-checksums = ['8c58f14adaa3b947daf26c19bc1e98c4e0702cdc31cf99153e6f06904d492bf8']
+sources = ['graphviz-%(version)s.tar.gz']
+checksums = ['20743e7183be82aaaa8ad6c93f8893c923bd6658a04c32ee115edb3c8a835f78']
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('Graphviz', '9.0.0'),
+    ('Python', '3.12.3'),
+    ('Graphviz', '12.2.0'),
+    ('setuptools', '80.9.0'),
 ]
 
 options = {'modulename': 'graphviz'}

Diff against graphviz-python-0.20.1-GCCcore-12.3.0.eb

easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-12.3.0.eb b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
index a0ad85fe96..8bac31bf93 100644
--- a/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.20.1-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/g/graphviz-python/graphviz-python-0.21-GCCcore-13.3.0.eb
@@ -1,24 +1,25 @@
 easyblock = 'PythonPackage'
 
 name = 'graphviz-python'
-version = '0.20.1'
+version = '0.21'
 
 homepage = 'https://pypi.python.org/pypi/graphviz'
 description = """Simple Python interface for Graphviz"""
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 
 source_urls = ['https://pypi.python.org/packages/source/g/graphviz']
-sources = ['graphviz-%(version)s.zip']
-checksums = ['8c58f14adaa3b947daf26c19bc1e98c4e0702cdc31cf99153e6f06904d492bf8']
+sources = ['graphviz-%(version)s.tar.gz']
+checksums = ['20743e7183be82aaaa8ad6c93f8893c923bd6658a04c32ee115edb3c8a835f78']
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('Graphviz', '8.1.0'),
+    ('Python', '3.12.3'),
+    ('Graphviz', '12.2.0'),
+    ('setuptools', '80.9.0'),
 ]
 
 options = {'modulename': 'graphviz'}

Updated software `iodata-1.0.0a8-foss-2024a.eb`

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-2024a.eb
index 6919c77ca3..a90f510ae6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb
@@ -1,21 +1,21 @@
 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': '2024a'}
 
 source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
 sources = ['qc_iodata-%(version)s-py3-none-any.whl']
-checksums = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
+checksums = ['1365f783448c1ead99a019fabd0bab8f1a82a49e4485eae9c40988aba9e41daa']
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
 sanity_check_paths = {

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-2024a.eb
index 3a5d6b64fb..a90f510ae6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb
@@ -1,21 +1,21 @@
 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': '2024a'}
 
 source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
 sources = ['qc_iodata-%(version)s-py3-none-any.whl']
-checksums = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
+checksums = ['1365f783448c1ead99a019fabd0bab8f1a82a49e4485eae9c40988aba9e41daa']
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
 sanity_check_paths = {

Diff against iodata-1.0.0a2-intel-2022a.eb

easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb

diff --git a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb
index b5ec346b66..a90f510ae6 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a8-foss-2024a.eb
@@ -1,26 +1,23 @@
 easyblock = 'PythonPackage'
 
 name = 'iodata'
-version = '1.0.0a2'
+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': 'intel', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
-source_urls = ['https://github.com/theochem/iodata/archive/']
-sources = ['%(version)s.tar.gz']
-checksums = ['c72ea17282d110ca3f85113f670bc9309ea68b4f86e1684b44778455622141bb']
+source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
+sources = ['qc_iodata-%(version)s-py3-none-any.whl']
+checksums = ['1365f783448c1ead99a019fabd0bab8f1a82a49e4485eae9c40988aba9e41daa']
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
-# inject correct version rather than relying on dynamically determined version
-preinstallopts = r"""sed -i "s/version=VERSION/version='%(version)s'/g" setup.py && """
-
 sanity_check_paths = {
     'files': ['bin/iodata-convert'],
     'dirs': ['lib/python%(pyshortver)s/site-packages'],

Updated software `pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb`

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-0.0.5-20250512-foss-2024a-mbocus.eb
index 01b5efe278..1282497312 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-0.0.5-20250512-foss-2024a-mbocus.eb
@@ -1,4 +1,4 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'pyiron-gpl'
 version = '0.0.5-20250512'
@@ -10,24 +10,33 @@ 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': '2024a'}
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('pyiron', '0.5.2'),
-    ('iodata', '1.0.0a5'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('pyiron', '0.5.2-20250921'),
+    ('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': ['305ec6688bb7f7c976797aa470e3b6e1009ac46315909b10553e878e912039d6'],
+    }),
+]
+
 # 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-0.0.5-20250512-foss-2024a-mbocus.eb
index cfad3fd8f5..1282497312 100644
--- a/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/pyiron-gpl/pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb
@@ -1,32 +1,47 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'pyiron-gpl'
-version = '0.0.5'
+version = '0.0.5-20250512'
+local_commit = 'd2d8680'
+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': '2024a'}
 
-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', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('pyiron', '0.5.2-20250921'),
+    ('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': ['305ec6688bb7f7c976797aa470e3b6e1009ac46315909b10553e878e912039d6'],
+    }),
 ]
 
-# 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-0.5.2-20250921-foss-2024a.eb`

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-0.5.2-20250921-foss-2024a.eb
index cb1667563d..c1d8654d13 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20250921-foss-2024a.eb
@@ -1,123 +1,163 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.2'
+version = '0.5.2-20250921'
+local_commit = '7ed460'
 
 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': '2024a'}
 
 builddependencies = [
-    ('poetry', '1.6.1'),
-    ('hatchling', '1.18.0'),
+    ('poetry', '1.8.3'),
+    ('hatchling', '1.24.2'),
+    ('pybind11', '2.13.6'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
-    ('Python-bundle-PyPI', '2023.10'),
-    ('pymatgen', '2024.5.1'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('Python-bundle-PyPI', '2024.06'),
     ('ASE', '3.23.0'),
-    ('phonopy', '2.22.1'),
-    ('scikit-learn', '1.4.0'),
+    ('phonopy', '2.40.0'),
+    ('scikit-learn', '1.5.2'),
     ('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'),
+    ('h5py', '3.12.1'),
+    ('SQLAlchemy', '2.0.36'),
+    ('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'),
 ]
 
-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'],
+    ('packaging', '25.0', {
+        'checksums': ['d443872c98d677bf60f6a1f2f8c1cb748e8fe762d2bf9d3148b5599295b0fc4f'],
     }),
-    ('h5io_browser', '0.0.10', {
-        # unpin h5py version
-        'preinstallopts': "sed -i 's/,<=3.10.0//g' pyproject.toml && ",
-        'checksums': ['9110d61ac58b8b9c07cb472794977b36f7f10eb29fbb20565697b056f2a52497'],
+    ('typing_extensions', '4.14.0', {
+        'checksums': ['8676b788e32f02ab42d9e7c61324048ae4c6d844a399eebace3d4979d75ceef4'],
     }),
-    ('pyiron_snippets', '0.2.0', {
-        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
+    ('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'],
+    }),
+    ('pyshacl', '0.30.1', {
+        'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
+        'checksums': ['d7e0c21b25e948bb643dbc5db6258da64a90a8ac89055c1fe562b469031072aa'],
+    }),
+    ('deprecated', '1.2.18', {
+        'checksums': ['422b6f6d859da6f2ef57857761bfb392480502a64c3028ca9bbe86085d72115d'],
     }),
-    ('monty', '2024.12.10', {
-        'checksums': ['802f9b03a07172d4841dea63c60c51389be45c20b5ce21ffb2f78f7b4b99daa0'],
+    ('semantikon', '0.0.20', {
+        'checksums': ['ebd6c2790be5d57955cecb5a670010b1cefb3d32c8f57bb946c8be678b9f5d5d'],
     }),
-    ('pysqa', '0.1.17', {
-        'checksums': ['231780604fd46b714f6ba11d175d2294860912af4209eee263c68d4dd7b1c179'],
+    ('executorlib', '1.7.1', {
+        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
     }),
-    ('pyfileindex', '0.0.23', {
-        'checksums': ['2d27ff6030f6bc0ffab501db49728ead0e0462614befc882b5addc3f32411796'],
+    ('sphinx_parser', '0.1.0', {
+        'checksums': ['19a0fb45671fc011e1b0b8f192b6691419a1e3b394bfdac2fb1aaa2a3cf5782f'],
     }),
-    ('pyiron_dataclasses', '0.0.1', {
-        'checksums': ['23270dc5825b433da32d8716de49ca70514142b85fc1b2aaa93afd05bc4b7e91'],
+    ('pyscal3', '3.2.7', {
+        '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 && """,
     }),
-    ('traitlets', '5.14.2', {
-        'checksums': ['8cdd83c040dab7d1dee822678e5f5d100b514f7b72b01615b26fc5718916fdf9'],
+    ('msgpack', '1.1.1', {
+        'checksums': ['77b79ce34a2bdab2594f490c8e80dd62a02d650b91a75159a63ec413b8d104cd'],
     }),
-    ('pympipool', '0.7.17', {
-        'checksums': ['9622bf98a025ac3da4578ca4ecefc008041a2ff17bbb7360f8ed1e0fdb78e8c2'],
+    ('h5io', '0.2.4', {
+        'checksums': ['473efdf172f3fc9cddf19131ad281a5ff085c18579b3adce287ba873bbb12603'],
     }),
-    ('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'],
+    ('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'],
     }),
     ('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', '0.0.34', {
+        'checksums': ['da9fa5f4e07fc9b4798feb622cff778312b9a2cb70ee671665f6a8afb63c66d4'],
     }),
     ('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', '0.2.5', {
+        'checksums': ['9d2e75151a53841e6402373126c59424089008ed4d1cf13bf8e0216bb10fcf53'],
     }),
     ('pyfiglet', '0.8.post1', {
         'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
     }),
-    ('mendeleev', '0.15.0', {
-        'checksums': ['c8fabc213886d80973ce472f21891d43d78e2eecf9a39a1f4842eeb0d256aa7c'],
+    ('mendeleev', '0.19.0', {
+        'preinstallopts': "sed -i 's/2.9.2/2.9.1/' pyproject.toml && ",
+        'checksums': ['7d513a3be0c2b45369c3c041eb949a76bc92ee42d833b1dee0048a919d3f9a78'],
     }),
-    ('mp-api', '0.41.2', {
-        'checksums': ['dc6c840da150013859bd407cadd0567fa046e5f78c2f72c5a8dd4b1b00916122'],
+    ('pylammpsmpi', '0.3.0', {
+        'checksums': ['f2617f38715ac60f8d4fef982acdad41da38d9f2524555beaf0e68eb1dbc11d3'],
     }),
-    ('pylammpsmpi', '0.2.15', {
-        'checksums': ['787d943f20e878d3e949e77ee0ae24233c4c87dfbc6cef0a0e8ff31e226e510f'],
+    ('pyiron_base', '0.15.1', {
+        'checksums': ['62806100d8a70b82a34b4607dc85815a2c1d2a9e2d2eb34d3607040c0f48c6dc'],
     }),
-    ('pyiron_atomistics', '0.5.0', {
-        'preinstallopts': _pyiron_atomistics_preinstallopts,
-        'runtest': "pytest -vvvs tests",
-        'testinstall': True,
-        'checksums': ['f668b38e3f27141e70ca381d1a2918a1eb0f3a33b356f84c3d97ffeec0d008b9'],
+    ('pyiron_dataclasses', '0.0.4', {
+        'checksums': ['4d0889f159dcecdd35353d7ab2fd9eb68c196c73d1bbb6723648a73336a2cd55'],
+    }),
+    ('pyiron_snippets', '0.2.0', {
+        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
+    }),
+    ('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'},
+        ],
+    }),
+    ('pyiron_lammps', '0.4.6', {
+        'checksums': ['ecf36ec09c4c27ab099b234f064712867d14b4ff34760a1c6abd6cece2cfebe6'],
+    }),
+    ('pyiron_vasp', '0.2.12', {
+        'checksums': ['d6c73cd7cc5536a4d40d77bf9823af4fe979ea854f78f2c77a9356084246c495'],
     }),
     (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'
+        }],
+        'checksums': ['4792bff6c13f7a07a2835bc5b7963400ea6f08392b0ad4ece1e31f6f42e09075'],
     }),
 ]
 
+check_ldshared = True
+
 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-0.5.2-20250921-foss-2024a.eb
index 5884c65344..c1d8654d13 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-20250921-foss-2024a.eb
@@ -1,110 +1,163 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.1'
+version = '0.5.2-20250921'
+local_commit = '7ed460'
 
 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': '2024a'}
 
-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', '1.8.3'),
+    ('hatchling', '1.24.2'),
+    ('pybind11', '2.13.6'),
 ]
 
-check_ldshared = True
+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'),
+    ('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'),
+]
 
 exts_list = [
-    ('h5io', '0.1.2', {
-        'checksums': ['6400543224c489f1cf487be551f892310fa7060fcd4935b84e515efdc1e1fa43'],
+    ('packaging', '25.0', {
+        'checksums': ['d443872c98d677bf60f6a1f2f8c1cb748e8fe762d2bf9d3148b5599295b0fc4f'],
     }),
-    ('defusedxml', '0.6.0', {
-        'checksums': ['f684034d135af4c6cbb949b8a4d2ed61634515257a67299e5f940fbaa34377f5'],
+    ('typing_extensions', '4.14.0', {
+        'checksums': ['8676b788e32f02ab42d9e7c61324048ae4c6d844a399eebace3d4979d75ceef4'],
     }),
-    ('pysqa', '0.1.7', {
-        'checksums': ['fdc37e0178649750e7386b4e9b8287693ee2d47559723c11b9ad42afcfc55900'],
+    ('isodate', '0.7.2', {
+        'checksums': ['4cd1aa0f43ca76f4a6c6c0292a85f40b35ec2e43e315b59f06e6d32171a953e6'],
     }),
-    ('pyfiglet', '0.8.post1', {
-        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    ('rdflib', '7.1.4', {
+        'checksums': ['fed46e24f26a788e2ab8e445f7077f00edcf95abb73bcef4b86cefa8b62dd174'],
+    }),
+    ('prettytable', '3.7.0', {
+        'checksums': ['ef8334ee40b7ec721651fc4d37ecc7bb2ef55fde5098d994438f0dfdaa385c0c'],
+    }),
+    ('typeguard', '4.4.4', {
+        'checksums': ['3a7fd2dffb705d4d0efaed4306a704c89b9dee850b688f060a8b1615a79e5f74'],
+    }),
+    ('owlrl', '7.1.3', {
+        'checksums': ['c9acf66135821ed7a6c4e002387bdb60a5804c86bf0210310df7d5a5da5d2eb1'],
+    }),
+    ('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'],
+    }),
+    ('executorlib', '1.7.1', {
+        'checksums': ['fe0e9665aa4179d25acd2be7232bf806bbe19069266c49a795143f224c383fd8'],
+    }),
+    ('sphinx_parser', '0.1.0', {
+        'checksums': ['19a0fb45671fc011e1b0b8f192b6691419a1e3b394bfdac2fb1aaa2a3cf5782f'],
+    }),
+    ('pyscal3', '3.2.7', {
+        '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'],
     }),
-    ('mendeleev', '0.14.0', {
-        'checksums': ['1a89ccf05c708aebe627c5eb19ff5c6379585a2f9e588e1dcf9b03182fe61f3c'],
+    ('pyfileindex', '0.0.32', {
+        'checksums': ['d2ade3c21761fd50395a9cf827618851d6b334cd8cffb19da7434d7c3d8018ac'],
     }),
-    ('pyfileindex', '0.0.18', {
-        'checksums': ['6d5acf2500f568667aa5273ae57692c2b62facbcaae7c0bbbf21ba3bdd904961'],
+    ('traitlets', '5.14.3', {
+        'checksums': ['9ed0579d3502c94b4b3732ac120375cda96f923114522847de4b3bb98b96b6b7'],
     }),
     ('seekpath', '2.1.0', {
         'checksums': ['31cec579628262e6d4a4c3693fefa70d6ccae1ceeef7c9d10ea3cd48988452c4'],
     }),
-    (name, version, {
-        'modulename': False,
-        'checksums': ['2e5e3f892b7e49a15443569870aa4ea049951b71fe2ad1ad7f4ac7551d475788'],
+    ('structuretoolkit', '0.0.34', {
+        'checksums': ['da9fa5f4e07fc9b4798feb622cff778312b9a2cb70ee671665f6a8afb63c66d4'],
     }),
-    ('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'},
-        ],
+    ('defusedxml', '0.7.1', {
+        'checksums': ['1bb3032db185915b62d7c6209c5a8792be6a32ab2fedacc84e01b52c51aa3e69'],
     }),
-    ('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'},
-        ],
+    ('atomistics', '0.2.5', {
+        'checksums': ['9d2e75151a53841e6402373126c59424089008ed4d1cf13bf8e0216bb10fcf53'],
     }),
-    ('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'},
-        ],
+    ('pyfiglet', '0.8.post1', {
+        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
     }),
-    ('pylammpsmpi', '0.2.10', {
-        'patches': ['pyiron-0.5.1_fix-pylammpsmpi.patch'],
-        'source_urls': ['https://github.com/pyiron/pylammpsmpi/archive/refs/tags/'],
+    ('mendeleev', '0.19.0', {
+        'preinstallopts': "sed -i 's/2.9.2/2.9.1/' pyproject.toml && ",
+        'checksums': ['7d513a3be0c2b45369c3c041eb949a76bc92ee42d833b1dee0048a919d3f9a78'],
+    }),
+    ('pylammpsmpi', '0.3.0', {
+        'checksums': ['f2617f38715ac60f8d4fef982acdad41da38d9f2524555beaf0e68eb1dbc11d3'],
+    }),
+    ('pyiron_base', '0.15.1', {
+        'checksums': ['62806100d8a70b82a34b4607dc85815a2c1d2a9e2d2eb34d3607040c0f48c6dc'],
+    }),
+    ('pyiron_dataclasses', '0.0.4', {
+        'checksums': ['4d0889f159dcecdd35353d7ab2fd9eb68c196c73d1bbb6723648a73336a2cd55'],
+    }),
+    ('pyiron_snippets', '0.2.0', {
+        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
+    }),
+    ('pyiron_atomistics', '0.7.18', {
+        'patches': ['pyiron_atomistics-0.7.18_unpin-dep-versions.patch'],
         'checksums': [
-            {'pylammpsmpi-0.2.10.tar.gz': 'bd5af29a935dacbee743c3cc0bcc799e24e7c2483801f56cb9092a79f016f2ed'},
-            {'pyiron-0.5.1_fix-pylammpsmpi.patch':
-             'd7cacf8eb73cb43e47526bfa3f98157073c01cd88918f191f87d7e75ab4c7c30'},
+            {'pyiron_atomistics-0.7.18.tar.gz': '5d16a3e39abf4bff6be366c8c135a65323bfc648ed9d2cd98a8fe1d497f185fd'},
+            {'pyiron_atomistics-0.7.18_unpin-dep-versions.patch':
+             '6ac9369191dfef4a85b59fc0d3035489d53ad89cc19cb39fa59577843ff9edf6'},
         ],
     }),
-    ('pympipool', '0.7.9', {
-        'checksums': ['5698181bc5dc9a69595fd00ff6a8ba651b77734ccf00df79ae3aea8aaf32790a'],
+    ('pyiron_lammps', '0.4.6', {
+        'checksums': ['ecf36ec09c4c27ab099b234f064712867d14b4ff34760a1c6abd6cece2cfebe6'],
     }),
-    ('structuretoolkit', '0.0.15', {
-        'checksums': ['1a258a072055d0c20e9d56156afd4481cfc94c2612c1b908de4b274b423cc6e6'],
+    ('pyiron_vasp', '0.2.12', {
+        'checksums': ['d6c73cd7cc5536a4d40d77bf9823af4fe979ea854f78f2c77a9356084246c495'],
+    }),
+    (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'
+        }],
+        'checksums': ['4792bff6c13f7a07a2835bc5b7963400ea6f08392b0ad4ece1e31f6f42e09075'],
     }),
 ]
 
+check_ldshared = True
+
 moduleclass = 'tools'

pavelToman · 2025-09-25T15:47:30Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4002.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.82.07, Python 3.9.21
See https://gist.github.com/pavelToman/2c509d43cfe56af5a23ddf6080fe0082 for a full test report.

pavelToman · 2025-09-26T11:06:09Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4004.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.82.07, Python 3.9.21
See https://gist.github.com/pavelToman/6236a7164b1d0235a77fa6095ae793d0 for a full test report.

pavelToman · 2025-09-26T12:05:33Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4004.donphan.os - Linux RHEL 9.6, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 580.82.07, Python 3.9.21
See https://gist.github.com/pavelToman/cd9570060155fe77747d0eb6a4e0ea22 for a full test report.

pavelToman · 2025-10-07T15:53:48Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 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/5ccf112e08f3860a45ff70b5cd1cb62b for a full test report.

…asyconfigs into 20250925170049_new_pr_pyiron-gpl00520250512

boegel · 2025-10-22T16:59:43Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-10-22T17:00:13Z

@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=24007 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24007 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 8529

Test results coming soon (I hope)...

Details

- notification for comment with ID 3433340372 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 · 2025-10-22T17:26:48Z

Test report by @boegelbot
FAILED
Build succeeded for 3 out of 5 (4 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/ed3ca4cf72a55306d37d38b1a689b102 for a full test report.

boegel · 2025-10-22T17:33:12Z

@pavelToman 🤔

Checksum verification for extension source pyiron-0.5.2-2025-9-21.tar.gz failed

boegel · 2025-10-23T07:18:02Z

+
+name = 'pyiron-gpl'
+version = '0.0.5-20250512'
+local_commit = 'd2d8680'


@pavelToman There was an update of pyiron-gpl in https://github.com/mbocus/pyiron_gpl/tree/main which is worth picking up here.

Can you update this to latest current commit 5a3b6ef, using 20251021 in version?

I think this is not a good idea, new version needs numpy v2: https://github.com/mbocus/pyiron_gpl/blob/5a3b6ef5f3e530859fa42c1ee630fb5ce6c9de1e/setup.py#L32
So maybe for this new version will be better to create new easyconfig with newer toolchain?
Also pinned version of pyiron_atomistics==0.8.1 needs numpy v2 in this new version

But we do not have TensorFlow for newer toolchain - this was requested by the user to have TF with the same toolchain?

Also latest pyiron needs new numpy v2

I will go for foss/2025b toolchain with a new version of pyiron-gpl and pyiron, where is numpy v2.3.2

see:

{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

…-gpl00520250512

pavelToman · 2025-10-23T12:10:33Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4007.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/c1942aad30360c5d808b922c782eb309 for a full test report.

pavelToman · 2025-10-23T12:13:56Z

Test report by @pavelToman
SUCCESS
Build succeeded for 4 out of 4 (4 easyconfigs in total)
node4210.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/pavelToman/b6837e618a4bff4076f95d13aecacf84 for a full test report.

…t require pybind11 as runtime dependency for pyscal3 extension

boegel · 2025-12-11T11:45:29Z

Test report by @boegel
SUCCESS
Build succeeded for 4 out of 4 (total: 11 mins 38 secs) (4 easyconfigs in total)
node4246.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/60eb5beb03859b4d3abb8d73fb111cf1 for a full test report.

boegel · 2025-12-12T07:38:42Z

@boegelbot please test @ jsc-zen3
CORE_CNT=16

boegelbot · 2025-12-12T07:40:10Z

@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=24007 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24007 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 9100

Test results coming soon (I hope)...

Details

- notification for comment with ID 3645288362 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).

boegel

lgtm

boegelbot · 2025-12-12T08:08:21Z

Test report by @boegelbot
SUCCESS
Build succeeded for 4 out of 4 (total: 25 mins 48 secs) (4 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/a806ecbf7d0b778bc5efa0812cd2deb2 for a full test report.

boegel · 2025-12-12T08:18:34Z

Going in, thanks @pavelToman!

adding easyconfigs: pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb, p…

eef011c

…yiron-0.5.2-2025-9-21-foss-2024a.eb, iodata-1.0.0a8-foss-2024a.eb

pavelToman added the update label Sep 25, 2025

Thyre added the 2024a issues & PRs related to 2024a common toolchains label Sep 25, 2025

pavelToman mentioned this pull request Sep 25, 2025

pyiron + nglview vscentrum/vsc-software-stack#573

Closed

3 tasks

pavelToman added 2 commits September 25, 2025 17:11

add patch

773cdf6

add graphviz

ea2442b

add patch description

6202274

boegel mentioned this pull request Oct 6, 2025

{ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1 w/ CUDA 12.6.0 #23445

Open

boegel added this to the next release (5.2.0?) milestone Oct 22, 2025

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

758e046

…asyconfigs into 20250925170049_new_pr_pyiron-gpl00520250512

boegel requested changes Oct 23, 2025

View reviewed changes

pavelToman and others added 3 commits October 23, 2025 13:07

update checksum + fix version + update deps after pymatgen

9a5046a

Merge branch 'easybuilders:develop' into 20250925170049_new_pr_pyiron…

2bb388b

…-gpl00520250512

fix style + update pyiron version in pyiron-gpl

0ed91b6

Update easyconfigs.py

d48138a

pavelToman changed the title ~~{chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-2025-9-21, iodata v1.0.0a8 w/ mbocus~~ {chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-20250921, iodata v1.0.0a8 w/ mbocus Oct 23, 2025

add missing pybind11 build dependency for pyiron w/ foss/2024a + don'…

118a8a5

…t require pybind11 as runtime dependency for pyscal3 extension

boegel approved these changes Dec 12, 2025

View reviewed changes

boegel merged commit 2065623 into easybuilders:develop Dec 13, 2025
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Updated software `graphviz-python-0.21-GCCcore-13.3.0.eb`

Updated software `iodata-1.0.0a8-foss-2024a.eb`

Updated software `pyiron-gpl-0.0.5-20250512-foss-2024a-mbocus.eb`

Updated software `pyiron-0.5.2-20250921-foss-2024a.eb`

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