{chem}[foss/2023b] pyiron v0.5.2, nglview v3.1.4, ... by pavelToman · Pull Request #23122 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-06-17T17:23:46Z

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

…-2023b.eb, iodata-1.0.0a5-foss-2023b.eb, phonopy-2.22.1-foss-2023b.eb, cp2k-input-tools-0.9.1-foss-2023b.eb, TAMkin-1.2.6-foss-2023b.eb, QuickFF-2.2.8-foss-2023b.eb, yaff-1.6.0-foss-2023b.eb, molmod-1.4.8-foss-2023b.eb, nglview-3.1.4-foss-2023b.eb, MDTraj-1.10.3-foss-2023b.eb

github-actions · 2025-06-17T17:24:22Z

Updated software `cp2k-input-tools-0.9.1-foss-2023b.eb`

Diff against cp2k-input-tools-0.9.1-foss-2023a.eb

easybuild/easyconfigs/c/cp2k-input-tools/cp2k-input-tools-0.9.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/c/cp2k-input-tools/cp2k-input-tools-0.9.1-foss-2023a.eb b/easybuild/easyconfigs/c/cp2k-input-tools/cp2k-input-tools-0.9.1-foss-2023b.eb
index d49c9be359..1a725d4de0 100644
--- a/easybuild/easyconfigs/c/cp2k-input-tools/cp2k-input-tools-0.9.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/c/cp2k-input-tools/cp2k-input-tools-0.9.1-foss-2023b.eb
@@ -6,17 +6,15 @@ version = '0.9.1'
 homepage = 'https://github.com/cp2k/cp2k-input-tools'
 description = "Fully validating pure-python CP2K input file parsers including preprocessing capabilities"
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
-builddependencies = [
-    ('poetry', '1.5.1'),
-]
+builddependencies = [('poetry', '1.6.1')]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('Python-bundle-PyPI', '2023.06'),
-    ('Pint', '0.23'),
-    ('pydantic', '2.5.3'),
+    ('Python', '3.11.5'),
+    ('Python-bundle-PyPI', '2023.10'),
+    ('Pint', '0.24'),
+    ('pydantic', '2.6.4'),
 ]
 
 exts_list = [
@@ -24,6 +22,8 @@ exts_list = [
         'checksums': ['2f8490dbdbd419366cef1516032ab06d07ccb5839ef54905e842a472692d4204'],
     }),
     (name, version, {
+        # unpin Pint version
+        'preinstallopts': "sed -i 's/,<0.24//g' pyproject.toml && ",
         'sources': ['cp2k_input_tools-%(version)s.tar.gz'],
         'checksums': ['bf7d229bbcfa41b1caaa32e7eb3c1c689d56bd1cbd4de674bd2fde8de4efb27c'],
     }),
@@ -34,8 +34,6 @@ sanity_check_paths = {
     'dirs': ['lib/python%(pyshortver)s/site-packages'],
 }
 
-sanity_check_commands = [
-    "fromcp2k --help",
-]
+sanity_check_commands = ["fromcp2k --help"]
 
 moduleclass = 'tools'

Updated software `iodata-1.0.0a5-foss-2023b.eb`

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-1.0.0a5-foss-2023b.eb
index 3a5d6b64fb..6919c77ca3 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb
@@ -7,15 +7,15 @@ 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': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 source_urls = ['https://github.com/theochem/iodata/releases/download/v%(version)s/']
 sources = ['qc_iodata-%(version)s-py3-none-any.whl']
 checksums = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
 ]
 
 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-1.0.0a5-foss-2023b.eb
index b5ec346b66..6919c77ca3 100644
--- a/easybuild/easyconfigs/i/iodata/iodata-1.0.0a2-intel-2022a.eb
+++ b/easybuild/easyconfigs/i/iodata/iodata-1.0.0a5-foss-2023b.eb
@@ -1,26 +1,23 @@
 easyblock = 'PythonPackage'
 
 name = 'iodata'
-version = '1.0.0a2'
+version = '1.0.0a5'
 
 homepage = 'https://github.com/theochem/iodata'
 description = """Python library for reading, writing, and converting computational chemistry file formats and
  generating input files."""
 
-toolchain = {'name': 'intel', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
-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 = ['90e11e34df77498e187ac876bf4822799850996f1d880e8a298fa0fc5fd27001']
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
 ]
 
-# 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 `MDTraj-1.10.3-foss-2023b.eb`

Diff against MDTraj-1.10.3-foss-2024a.eb

easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2024a.eb

diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2024a.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2023b.eb
index 737c4b853d..a9d4d79928 100644
--- a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2024a.eb
+++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2023b.eb
@@ -8,19 +8,19 @@ version = '1.10.3'
 homepage = 'https://mdtraj.org'
 description = "Read, write and analyze MD trajectories with only a few lines of Python code."
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'openmp': True}
 
 builddependencies = [
     ('Cython', '3.0.10'),
 ]
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
     ('netcdf4-python', '1.7.1.post2'),
-    ('zlib', '1.3.1'),
-    ('networkx', '3.4.2'),  # optional
-    ('PyTables', '3.10.2'),  # optional
+    ('zlib', '1.2.13'),
+    ('networkx', '3.2.1'),  # optional
+    ('PyTables', '3.9.2'),  # optional
 ]
 
 exts_list = [
@@ -28,8 +28,8 @@ exts_list = [
         'checksums': ['b9c13f1ab8b3b542f72e28f634bad4de758ab3ce4546e4301970ad6fa77c38be'],
     }),
     ('mdtraj', version, {
-        'checksums': ['d14a35009263725b784c436a8ac63fb6ceeb2bb366a526715dac6590d21025e5'],
         'use_pip_extras': 'optional',
+        'checksums': ['d14a35009263725b784c436a8ac63fb6ceeb2bb366a526715dac6590d21025e5'],
     }),
 ]

Diff against MDTraj-1.9.9-gfbf-2023a.eb

easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.9-gfbf-2023a.eb

diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.9-gfbf-2023a.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2023b.eb
index 7dfa7ba210..a9d4d79928 100644
--- a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.9-gfbf-2023a.eb
+++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.3-foss-2023b.eb
@@ -3,29 +3,33 @@
 easyblock = 'PythonBundle'
 
 name = 'MDTraj'
-version = '1.9.9'
+version = '1.10.3'
 
 homepage = 'https://mdtraj.org'
 description = "Read, write and analyze MD trajectories with only a few lines of Python code."
 
-toolchain = {'name': 'gfbf', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 toolchainopts = {'openmp': True}
 
+builddependencies = [
+    ('Cython', '3.0.10'),
+]
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('netcdf4-python', '1.7.1.post2'),
     ('zlib', '1.2.13'),
+    ('networkx', '3.2.1'),  # optional
+    ('PyTables', '3.9.2'),  # optional
 ]
 
 exts_list = [
-    ('pyparsing', '3.1.0', {
-        'checksums': ['edb662d6fe322d6e990b1594b5feaeadf806803359e3d4d42f11e295e588f0ea'],
-    }),
-    ('astunparse', '1.6.3', {
-        'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'],
+    ('pyparsing', '3.2.3', {
+        'checksums': ['b9c13f1ab8b3b542f72e28f634bad4de758ab3ce4546e4301970ad6fa77c38be'],
     }),
     ('mdtraj', version, {
-        'checksums': ['1b03f7ac753af5ca07cf874842689c8d49e791ee1242510875581df6100ca15e'],
+        'use_pip_extras': 'optional',
+        'checksums': ['d14a35009263725b784c436a8ac63fb6ceeb2bb366a526715dac6590d21025e5'],
     }),
 ]

Updated software `molmod-1.4.8-foss-2023b.eb`

Diff against molmod-1.4.8-gfbf-2022b.eb

easybuild/easyconfigs/m/molmod/molmod-1.4.8-gfbf-2022b.eb

diff --git a/easybuild/easyconfigs/m/molmod/molmod-1.4.8-gfbf-2022b.eb b/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2023b.eb
index 038cee5a31..48f9b875ce 100644
--- a/easybuild/easyconfigs/m/molmod/molmod-1.4.8-gfbf-2022b.eb
+++ b/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2023b.eb
@@ -1,4 +1,4 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'molmod'
 version = '1.4.8'
@@ -6,29 +6,35 @@ version = '1.4.8'
 homepage = 'https://molmod.github.io/molmod/'
 description = "MolMod is a Python library with many compoments that are useful to write molecular modeling programs."
 
-toolchain = {'name': 'gfbf', 'version': '2022b'}
-
-source_urls = ['https://github.com/molmod/molmod/releases/download/%(version)s']
-sources = [SOURCE_TAR_GZ]
-patches = [
-    'molmod-1.4.8_fix-git-version-check.patch',
-    'molmod-1.4.8_fix-np-unicode.patch',
-]
-checksums = [
-    {'molmod-1.4.8.tar.gz': '759f8894f8a206e8d83f3f88882f29fcf73a7f9be375026e03c58e19496f42e8'},
-    {'molmod-1.4.8_fix-git-version-check.patch': '6d1455f9dc3af07b723b05d144f6d8c3c0e5184e094eced1a6f59822f97dcf47'},
-    {'molmod-1.4.8_fix-np-unicode.patch':
-     '85bd2e2981d2cdd8cfab5d1c2cf37432e2967ff82de603700383d7c31530327c'},
-]
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 dependencies = [
-    ('Python', '3.10.8'),
-    ('matplotlib', '3.7.0'),
+    ('Python', '3.11.5'),
+    ('matplotlib', '3.8.2'),
 ]
 
 # disable tests that require X11 by specifying "backend: agg" in matplotlibrc
-runtest = "export MATPLOTLIBRC=$PWD; echo 'backend: agg' > $MATPLOTLIBRC/matplotlibrc;"
-runtest += "python setup.py build_ext -i && pytest -ra"
+_runtest = "export MATPLOTLIBRC=$PWD; echo 'backend: agg' > $MATPLOTLIBRC/matplotlibrc; "
+_runtest += "python setup.py build_ext -i && pytest -ra"
+
+exts_list = [
+    ('Cython', '0.29.37', {
+        'checksums': ['f813d4a6dd94adee5d4ff266191d1d95bf6d4164a4facc535422c021b2504cfb'],
+    }),
+    (name, version, {
+        'patches': [
+            'molmod-1.4.8_fix-git-version-check.patch',
+            'molmod-1.4.8_fix-np-unicode.patch',
+        ],
+        'runtest': _runtest,
+        'checksums': [
+            {'molmod-1.4.8.tar.gz': '759f8894f8a206e8d83f3f88882f29fcf73a7f9be375026e03c58e19496f42e8'},
+            {'molmod-1.4.8_fix-git-version-check.patch':
+             '6d1455f9dc3af07b723b05d144f6d8c3c0e5184e094eced1a6f59822f97dcf47'},
+            {'molmod-1.4.8_fix-np-unicode.patch': '85bd2e2981d2cdd8cfab5d1c2cf37432e2967ff82de603700383d7c31530327c'},
+        ],
+    }),
+]
 
 sanity_check_paths = {
     'files': [],

Diff against molmod-1.4.8-foss-2022a.eb

easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2022a.eb

diff --git a/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2022a.eb b/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2023b.eb
index 812f175202..48f9b875ce 100644
--- a/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2022a.eb
+++ b/easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2023b.eb
@@ -1,4 +1,4 @@
-easyblock = 'PythonPackage'
+easyblock = 'PythonBundle'
 
 name = 'molmod'
 version = '1.4.8'
@@ -6,24 +6,35 @@ version = '1.4.8'
 homepage = 'https://molmod.github.io/molmod/'
 description = "MolMod is a Python library with many compoments that are useful to write molecular modeling programs."
 
-toolchain = {'name': 'foss', 'version': '2022a'}
-
-source_urls = ['https://github.com/molmod/molmod/releases/download/%(version)s']
-sources = [SOURCE_TAR_GZ]
-patches = ['molmod-1.4.8_fix-git-version-check.patch']
-checksums = [
-    {'molmod-1.4.8.tar.gz': '759f8894f8a206e8d83f3f88882f29fcf73a7f9be375026e03c58e19496f42e8'},
-    {'molmod-1.4.8_fix-git-version-check.patch': '6d1455f9dc3af07b723b05d144f6d8c3c0e5184e094eced1a6f59822f97dcf47'},
-]
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('matplotlib', '3.5.2'),
+    ('Python', '3.11.5'),
+    ('matplotlib', '3.8.2'),
 ]
 
 # disable tests that require X11 by specifying "backend: agg" in matplotlibrc
-runtest = "export MATPLOTLIBRC=$PWD; echo 'backend: agg' > $MATPLOTLIBRC/matplotlibrc;"
-runtest += "python setup.py build_ext -i && pytest -ra"
+_runtest = "export MATPLOTLIBRC=$PWD; echo 'backend: agg' > $MATPLOTLIBRC/matplotlibrc; "
+_runtest += "python setup.py build_ext -i && pytest -ra"
+
+exts_list = [
+    ('Cython', '0.29.37', {
+        'checksums': ['f813d4a6dd94adee5d4ff266191d1d95bf6d4164a4facc535422c021b2504cfb'],
+    }),
+    (name, version, {
+        'patches': [
+            'molmod-1.4.8_fix-git-version-check.patch',
+            'molmod-1.4.8_fix-np-unicode.patch',
+        ],
+        'runtest': _runtest,
+        'checksums': [
+            {'molmod-1.4.8.tar.gz': '759f8894f8a206e8d83f3f88882f29fcf73a7f9be375026e03c58e19496f42e8'},
+            {'molmod-1.4.8_fix-git-version-check.patch':
+             '6d1455f9dc3af07b723b05d144f6d8c3c0e5184e094eced1a6f59822f97dcf47'},
+            {'molmod-1.4.8_fix-np-unicode.patch': '85bd2e2981d2cdd8cfab5d1c2cf37432e2967ff82de603700383d7c31530327c'},
+        ],
+    }),
+]
 
 sanity_check_paths = {
     'files': [],

Updated software `nglview-3.1.4-foss-2023b.eb`

Diff against nglview-3.1.4-foss-2024a.eb

easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2024a.eb

diff --git a/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2024a.eb b/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2023b.eb
index f8bfff69e0..215172b7ba 100644
--- a/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2024a.eb
+++ b/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2023b.eb
@@ -6,26 +6,26 @@ version = '3.1.4'
 homepage = 'https://github.com/arose/nglview'
 description = "IPython widget to interactively view molecular structures and trajectories."
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 builddependencies = [
-    ('nodejs', '20.13.1'),
+    ('nodejs', '20.9.0'),
 ]
 
 dependencies = [
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
-    ('JupyterLab', '4.2.5'),
-    ('JupyterNotebook', '7.2.3'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('JupyterLab', '4.2.0'),
+    ('JupyterNotebook', '7.2.0'),
     ('ASE', '3.23.0'),  # optional
-    ('MDAnalysis', '2.9.0'),  # optional
+    ('MDAnalysis', '2.7.0'),  # optional
     ('MDTraj', '1.10.3'),  # optional
 ]
 
 exts_list = [
     (name, version, {
-        'checksums': ['e12b725c92add01174a933899db84bd63beba266d8fa9c3d2926ea453fa0829d'],
         'use_pip_extras': 'ase,MDAnalysis,mdtraj',
+        'checksums': ['e12b725c92add01174a933899db84bd63beba266d8fa9c3d2926ea453fa0829d'],
     }),
 ]

Diff against nglview-3.1.2-foss-2023a.eb

easybuild/easyconfigs/n/nglview/nglview-3.1.2-foss-2023a.eb

diff --git a/easybuild/easyconfigs/n/nglview/nglview-3.1.2-foss-2023a.eb b/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2023b.eb
index 669f5b7043..215172b7ba 100644
--- a/easybuild/easyconfigs/n/nglview/nglview-3.1.2-foss-2023a.eb
+++ b/easybuild/easyconfigs/n/nglview/nglview-3.1.4-foss-2023b.eb
@@ -1,30 +1,31 @@
 easyblock = 'PythonBundle'
 
 name = 'nglview'
-version = '3.1.2'
+version = '3.1.4'
 
 homepage = 'https://github.com/arose/nglview'
 description = "IPython widget to interactively view molecular structures and trajectories."
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 builddependencies = [
-    ('nodejs', '18.17.1'),
+    ('nodejs', '20.9.0'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('JupyterNotebook', '7.0.2'),
-    ('ASE', '3.22.1'),  # optional
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('JupyterLab', '4.2.0'),
+    ('JupyterNotebook', '7.2.0'),
+    ('ASE', '3.23.0'),  # optional
     ('MDAnalysis', '2.7.0'),  # optional
-    ('MDTraj', '1.9.9'),  # optional
+    ('MDTraj', '1.10.3'),  # optional
 ]
 
 exts_list = [
     (name, version, {
         'use_pip_extras': 'ase,MDAnalysis,mdtraj',
-        'checksums': ['7f672efa2b6ca0db34de968e5b5766b14b1b3dade212d2f8a083c600a11345ce'],
+        'checksums': ['e12b725c92add01174a933899db84bd63beba266d8fa9c3d2926ea453fa0829d'],
     }),
 ]

Updated software `phonopy-2.22.1-foss-2023b.eb`

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-2.22.1-foss-2023b.eb
index 8a50217442..77e5ac135d 100644
--- a/easybuild/easyconfigs/p/phonopy/phonopy-2.20.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb
@@ -1,23 +1,23 @@
 easyblock = 'PythonPackage'
 
 name = 'phonopy'
-version = '2.20.0'
+version = '2.22.1'
 
 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': '2023b'}
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['a5e2f9d1bd6efad051c6dfd4d9296846f4bd2d378c5c48eb179177656849999e']
+checksums = ['9eec7aff5cf5c41afee3e7d6ad1fe839cfb354e23d8fad29fd21c700f67e8562']
 
 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'),
+    ('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'),
 ]

Diff against phonopy-2.16.3-foss-2022a.eb

easybuild/easyconfigs/p/phonopy/phonopy-2.16.3-foss-2022a.eb

diff --git a/easybuild/easyconfigs/p/phonopy/phonopy-2.16.3-foss-2022a.eb b/easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb
index ced12fb2c9..77e5ac135d 100644
--- a/easybuild/easyconfigs/p/phonopy/phonopy-2.16.3-foss-2022a.eb
+++ b/easybuild/easyconfigs/p/phonopy/phonopy-2.22.1-foss-2023b.eb
@@ -1,23 +1,24 @@
 easyblock = 'PythonPackage'
 
 name = 'phonopy'
-version = '2.16.3'
+version = '2.22.1'
 
 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': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['c536d355156626f26e5d5fd158b03e10c4a13c461d6a02a26b05e3b6311b9d79']
+checksums = ['9eec7aff5cf5c41afee3e7d6ad1fe839cfb354e23d8fad29fd21c700f67e8562']
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),  # for numpy
-    ('matplotlib', '3.5.2'),
-    ('PyYAML', '6.0'),
-    ('h5py', '3.7.0'),
-    ('spglib-python', '2.0.0'),
+    ('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'),
 ]
 
 sanity_check_paths = {

Updated software `pyiron-0.5.2-foss-2023b.eb`

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-foss-2023b.eb
index 5884c65344..cb1667563d 100644
--- a/easybuild/easyconfigs/p/pyiron/pyiron-0.5.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/pyiron/pyiron-0.5.2-foss-2023b.eb
@@ -1,109 +1,122 @@
 easyblock = 'PythonBundle'
 
 name = 'pyiron'
-version = '0.5.1'
+version = '0.5.2'
 
 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': '2023b'}
+
+builddependencies = [
+    ('poetry', '1.6.1'),
+    ('hatchling', '1.18.0'),
+]
 
-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'),
+    ('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'),
 ]
 
 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', '0.1.2', {
-        'checksums': ['6400543224c489f1cf487be551f892310fa7060fcd4935b84e515efdc1e1fa43'],
+    ('h5io', '0.2.2', {
+        'checksums': ['46cde79252b1a014e9bbc9c98efc2dd5aac01cc79931ac2226a55837a4bf49b8'],
     }),
-    ('defusedxml', '0.6.0', {
-        'checksums': ['f684034d135af4c6cbb949b8a4d2ed61634515257a67299e5f940fbaa34377f5'],
+    ('h5io_browser', '0.0.10', {
+        # unpin h5py version
+        'preinstallopts': "sed -i 's/,<=3.10.0//g' pyproject.toml && ",
+        'checksums': ['9110d61ac58b8b9c07cb472794977b36f7f10eb29fbb20565697b056f2a52497'],
     }),
-    ('pysqa', '0.1.7', {
-        'checksums': ['fdc37e0178649750e7386b4e9b8287693ee2d47559723c11b9ad42afcfc55900'],
+    ('pyiron_snippets', '0.2.0', {
+        'checksums': ['c46532fe476c79d1182477709b7fa8a66c92e3ae6082c6ccfc0ebef1f69ed046'],
     }),
-    ('pyfiglet', '0.8.post1', {
-        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    ('monty', '2024.12.10', {
+        'checksums': ['802f9b03a07172d4841dea63c60c51389be45c20b5ce21ffb2f78f7b4b99daa0'],
     }),
-    ('mendeleev', '0.14.0', {
-        'checksums': ['1a89ccf05c708aebe627c5eb19ff5c6379585a2f9e588e1dcf9b03182fe61f3c'],
+    ('pysqa', '0.1.17', {
+        'checksums': ['231780604fd46b714f6ba11d175d2294860912af4209eee263c68d4dd7b1c179'],
     }),
-    ('pyfileindex', '0.0.18', {
-        'checksums': ['6d5acf2500f568667aa5273ae57692c2b62facbcaae7c0bbbf21ba3bdd904961'],
+    ('pyfileindex', '0.0.23', {
+        'checksums': ['2d27ff6030f6bc0ffab501db49728ead0e0462614befc882b5addc3f32411796'],
+    }),
+    ('pyiron_dataclasses', '0.0.1', {
+        'checksums': ['23270dc5825b433da32d8716de49ca70514142b85fc1b2aaa93afd05bc4b7e91'],
+    }),
+    ('traitlets', '5.14.2', {
+        'checksums': ['8cdd83c040dab7d1dee822678e5f5d100b514f7b72b01615b26fc5718916fdf9'],
+    }),
+    ('pympipool', '0.7.17', {
+        'checksums': ['9622bf98a025ac3da4578ca4ecefc008041a2ff17bbb7360f8ed1e0fdb78e8c2'],
+    }),
+    ('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'],
     }),
     ('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'],
+    }),
+    ('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'],
+    }),
+    ('pyfiglet', '0.8.post1', {
+        'checksums': ['c6c2321755d09267b438ec7b936825a4910fec696292139e664ca8670e103639'],
+    }),
+    ('mendeleev', '0.15.0', {
+        'checksums': ['c8fabc213886d80973ce472f21891d43d78e2eecf9a39a1f4842eeb0d256aa7c'],
+    }),
+    ('mp-api', '0.41.2', {
+        'checksums': ['dc6c840da150013859bd407cadd0567fa046e5f78c2f72c5a8dd4b1b00916122'],
+    }),
+    ('pylammpsmpi', '0.2.15', {
+        'checksums': ['787d943f20e878d3e949e77ee0ae24233c4c87dfbc6cef0a0e8ff31e226e510f'],
+    }),
+    ('pyiron_atomistics', '0.5.0', {
+        'preinstallopts': _pyiron_atomistics_preinstallopts,
+        'runtest': "pytest -vvvs tests",
+        'testinstall': True,
+        'checksums': ['f668b38e3f27141e70ca381d1a2918a1eb0f3a33b356f84c3d97ffeec0d008b9'],
+    }),
     (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'},
-        ],
-    }),
-    ('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'},
-        ],
-    }),
-    ('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'},
-        ],
-    }),
-    ('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'},
-        ],
-    }),
-    ('pympipool', '0.7.9', {
-        'checksums': ['5698181bc5dc9a69595fd00ff6a8ba651b77734ccf00df79ae3aea8aaf32790a'],
-    }),
-    ('structuretoolkit', '0.0.15', {
-        'checksums': ['1a258a072055d0c20e9d56156afd4481cfc94c2612c1b908de4b274b423cc6e6'],
+        'checksums': ['eaa30c944cc24da1088ca7d7ab008524fda260a97f40e0cf02619d3c1ed53f7b'],
     }),
 ]

Updated software `QuickFF-2.2.8-foss-2023b.eb`

Diff against QuickFF-2.2.7-foss-2023a.eb

easybuild/easyconfigs/q/QuickFF/QuickFF-2.2.7-foss-2023a.eb

diff --git a/easybuild/easyconfigs/q/QuickFF/QuickFF-2.2.7-foss-2023a.eb b/easybuild/easyconfigs/q/QuickFF/QuickFF-2.2.8-foss-2023b.eb
index dfea54d927..4fde29f9be 100644
--- a/easybuild/easyconfigs/q/QuickFF/QuickFF-2.2.7-foss-2023a.eb
+++ b/easybuild/easyconfigs/q/QuickFF/QuickFF-2.2.8-foss-2023b.eb
@@ -1,22 +1,22 @@
 easyblock = 'PythonPackage'
 
 name = 'QuickFF'
-version = '2.2.7'
+version = '2.2.8'
 
 homepage = 'https://molmod.github.io/QuickFF/'
 description = """QuickFF is a Python package developed at the Center for
 Molecular Modeling (CMM) to quickly derive accurate force fields from ab initio
 calculations."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 source_urls = ['https://github.com/molmod/QuickFF/archive/']
 sources = ['v%(version)s.tar.gz']
-checksums = ['a71922dd39869770b03809355f13bcabdbb8d50429f4d3574cf427ea762f4023']
+checksums = ['05e35563c8874e9c9f1f96ec0d6a6ded03c9667a550c25cdf152d529b776f5ff']
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('matplotlib', '3.7.2'),
+    ('Python', '3.11.5'),
+    ('matplotlib', '3.8.2'),
     ('molmod', '1.4.8'),
     ('yaff', '1.6.0'),
 ]

Updated software `TAMkin-1.2.6-foss-2023b.eb`

Diff against TAMkin-1.2.6-foss-2022b.eb

easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022b.eb

diff --git a/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022b.eb b/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2023b.eb
index d0ea2a4a21..c1e7c14354 100644
--- a/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022b.eb
+++ b/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2023b.eb
@@ -8,7 +8,7 @@ description = """TAMkin is a post-processing toolkit for normal mode analysis,
  thermochemistry and reaction kinetics. It uses a Hessian computation from a
  standard computational chemistry program as its input."""
 
-toolchain = {'name': 'foss', 'version': '2022b'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 source_urls = ['https://github.com/molmod/tamkin/releases/download/%(version)s']
 sources = [SOURCE_TAR_GZ]
@@ -22,11 +22,11 @@ checksums = [
     {'TAMkin-1.2.6_fix-test_vsa_no_mass.patch': '67d8b8671d7c71123e8ee9a7b9ebea6562e9711edb41555d1926b1b51d549066'},
 ]
 
-builddependencies = [('nose3', '1.3.8')]
 dependencies = [
-    ('Python', '3.10.8'),
-    ('matplotlib', '3.7.0'),
+    ('Python', '3.11.5'),
+    ('matplotlib', '3.8.2'),
     ('molmod', '1.4.8'),
+    ('nose3', '1.3.8'),
 ]
 
 # disable tests that require X11 by specifying "backend: agg" in matplotlibrc

Diff against TAMkin-1.2.6-foss-2022a.eb

easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022a.eb

diff --git a/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022a.eb b/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2023b.eb
index fef1e2816b..c1e7c14354 100644
--- a/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2022a.eb
+++ b/easybuild/easyconfigs/t/TAMkin/TAMkin-1.2.6-foss-2023b.eb
@@ -8,7 +8,7 @@ description = """TAMkin is a post-processing toolkit for normal mode analysis,
  thermochemistry and reaction kinetics. It uses a Hessian computation from a
  standard computational chemistry program as its input."""
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 source_urls = ['https://github.com/molmod/tamkin/releases/download/%(version)s']
 sources = [SOURCE_TAR_GZ]
@@ -22,11 +22,11 @@ checksums = [
     {'TAMkin-1.2.6_fix-test_vsa_no_mass.patch': '67d8b8671d7c71123e8ee9a7b9ebea6562e9711edb41555d1926b1b51d549066'},
 ]
 
-builddependencies = [('nose3', '1.3.8')]
 dependencies = [
-    ('Python', '3.10.4'),
-    ('matplotlib', '3.5.2'),
+    ('Python', '3.11.5'),
+    ('matplotlib', '3.8.2'),
     ('molmod', '1.4.8'),
+    ('nose3', '1.3.8'),
 ]
 
 # disable tests that require X11 by specifying "backend: agg" in matplotlibrc

Updated software `yaff-1.6.0-foss-2023b.eb`

Diff against yaff-1.6.0-foss-2023a.eb

easybuild/easyconfigs/y/yaff/yaff-1.6.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/y/yaff/yaff-1.6.0-foss-2023a.eb b/easybuild/easyconfigs/y/yaff/yaff-1.6.0-foss-2023b.eb
index cc0bd48ec9..7f8b9ac524 100644
--- a/easybuild/easyconfigs/y/yaff/yaff-1.6.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/y/yaff/yaff-1.6.0-foss-2023b.eb
@@ -9,15 +9,15 @@ version = '1.6.0'
 homepage = 'https://molmod.github.io/yaff/'
 description = """Yaff stands for 'Yet another force field'. It is a pythonic force-field code."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2023b'}
 
 builddependencies = [('pkgconfig', '1.5.5', '-python')]
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('h5py', '3.9.0'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+    ('h5py', '3.11.0'),
     ('molmod', '1.4.8'),
-    ('nose3', '1.3.8')
+    ('nose3', '1.3.8'),
 ]
 
 source_urls = ['https://github.com/molmod/yaff/releases/download/%(version)s']

pavelToman · 2025-06-17T17:28:28Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-06-17T17:30:09Z

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

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23122 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23122 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6864

Test results coming soon (I hope)...

Details

- notification for comment with ID 2981204202 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).

pavelToman · 2025-06-17T17:55:08Z

Test report by @pavelToman
FAILED
Build succeeded for 15 out of 20 (11 easyconfigs in total)
node3901.accelgor.os - Linux RHEL 9.4, x86_64, AMD EPYC 7413 24-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/46e84106a294c4500526d4959f368f9c for a full test report.

*** An error occurred in MPI_Init_thread
*** on a NULL communicator
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
*** and potentially your MPI job)
[node3901.accelgor.os:3005967] Local abort before MPI_INIT completed completed successfully, but am not able to aggregate error messages, and not able to guarantee that all other processes were killed!)

Failing netcdf4-python-1.7.1.post2-foss-2023b.eb - not in this PR
Also fail on shinx and litleo with the same error

boegelbot · 2025-06-17T18:00:26Z

Test report by @boegelbot
SUCCESS
Build succeeded for 11 out of 11 (11 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/25f23ecfcf1b1f602c69716e29a2b1e4 for a full test report.

pavelToman · 2025-06-17T18:50:57Z

Test report by @pavelToman
SUCCESS
Build succeeded for 11 out of 11 (11 easyconfigs in total)
node4011.donphan.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/9c6b2044a0138ce9c21372a9522839fb for a full test report.

pavelToman · 2025-06-18T09:35:41Z

Test report by @pavelToman
SUCCESS
Build succeeded for 12 out of 12 (11 easyconfigs in total)
node3905.accelgor.os - Linux RHEL 9.4, x86_64, AMD EPYC 7413 24-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/eda914a1fb74ba5fe01a89f312653fdc for a full test report.

It works now on accelgor with escape SLURM by ssh node...

pavelToman · 2025-06-18T10:19:43Z

Test report by @pavelToman
SUCCESS
Build succeeded for 12 out of 12 (11 easyconfigs in total)
node4301.litleo.os - Linux RHEL 9.4, x86_64, AMD EPYC 9454P 48-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/485b4745a671148bfb0644c955b28b02 for a full test report.

pavelToman · 2025-06-18T12:11:08Z

Test report by @pavelToman
SUCCESS
Build succeeded for 12 out of 12 (11 easyconfigs in total)
node4221.shinx.os - Linux RHEL 9.4, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/cc4f1dad410ee9052035375ea109e98f for a full test report.

…hat require X11

boegel · 2025-06-18T18:07:34Z

Test report by @boegel
SUCCESS
Build succeeded for 11 out of 11 (11 easyconfigs in total)
node3594.doduo.os - Linux RHEL 9.4, x86_64, AMD EPYC 7552 48-Core Processor (zen2), Python 3.9.18
See https://gist.github.com/boegel/58944ae6ddb4a0cca05844129d664d9c for a full test report.

boegel

lgtm

boegel · 2025-06-18T18:08:24Z

Going in, thanks @pavelToman!

pavelToman · 2025-06-19T10:29:31Z

Ou hell... #23137

pavelToman added new update labels Jun 17, 2025

pavelToman mentioned this pull request Jun 17, 2025

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

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3 tasks

boegel added this to the 5.x milestone Jun 18, 2025

boegel requested changes Jun 18, 2025

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Comment thread easybuild/easyconfigs/m/molmod/molmod-1.4.8-foss-2023b.eb

add back useful comment in molmod easyconfig w.r.t. disabling tests t…

b72da08

…hat require X11

boegel changed the title ~~{chem}[foss/2023b] pyiron-gpl v0.0.5, pyiron v0.5.2, iodata v1.0.0a5, ...~~ {chem}[foss/2023b] pyiron v0.5.2, nglview v3.1.4 Jun 18, 2025

boegel changed the title ~~{chem}[foss/2023b] pyiron v0.5.2, nglview v3.1.4~~ {chem}[foss/2023b] pyiron v0.5.2, nglview v3.1.4, ... Jun 18, 2025

boegel modified the milestones: 5.x, next release (5.1.1?) Jun 18, 2025

boegel approved these changes Jun 18, 2025

View reviewed changes

boegel merged commit 82ec88d into easybuilders:develop Jun 18, 2025
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branfosj mentioned this pull request Jun 18, 2025

use newer pydantic in 2023b toolchain generation (pt2) #23138

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Updated software cp2k-input-tools-0.9.1-foss-2023b.eb

Updated software iodata-1.0.0a5-foss-2023b.eb

Updated software MDTraj-1.10.3-foss-2023b.eb

Updated software molmod-1.4.8-foss-2023b.eb

Updated software nglview-3.1.4-foss-2023b.eb

Updated software phonopy-2.22.1-foss-2023b.eb

Updated software pyiron-0.5.2-foss-2023b.eb

Updated software QuickFF-2.2.8-foss-2023b.eb

Updated software TAMkin-1.2.6-foss-2023b.eb

Updated software yaff-1.6.0-foss-2023b.eb

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pavelToman commented Jun 17, 2025 •

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Updated software `cp2k-input-tools-0.9.1-foss-2023b.eb`

Updated software `iodata-1.0.0a5-foss-2023b.eb`

Updated software `MDTraj-1.10.3-foss-2023b.eb`

Updated software `molmod-1.4.8-foss-2023b.eb`

Updated software `nglview-3.1.4-foss-2023b.eb`

Updated software `phonopy-2.22.1-foss-2023b.eb`

Updated software `pyiron-0.5.2-foss-2023b.eb`

Updated software `QuickFF-2.2.8-foss-2023b.eb`

Updated software `TAMkin-1.2.6-foss-2023b.eb`

Updated software `yaff-1.6.0-foss-2023b.eb`

pavelToman commented Jun 17, 2025 •

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pavelToman commented Jun 18, 2025 •

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