{ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1 w/ CUDA 12.6.0 by WilleBell · Pull Request #23445 · easybuilders/easybuild-easyconfigs

WilleBell · 2025-07-18T12:02:10Z

(created using eb --new-pr)

Depends on:

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

…gen-2025.6.14-foss-2024a.eb, paramiko-3.5.1-GCCcore-13.3.0.eb, uncertainties-3.2.3-foss-2024a.eb

github-actions · 2025-07-18T12:02:38Z

Updated software `paramiko-3.5.1-GCCcore-13.3.0.eb`

Diff against paramiko-3.5.1-GCCcore-13.2.0.eb

easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.2.0.eb

diff --git a/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.2.0.eb b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb
index d5cb88c929..cbee6fa1e5 100644
--- a/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.2.0.eb
+++ b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb
@@ -11,18 +11,18 @@ common client use-cases such as running remote shell commands or transferring
 files.
 """
 
-toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 toolchainopts = {'pic': True}
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('bcrypt', '4.1.3'),
-    ('cffi', '1.15.1'),
-    ('cryptography', '41.0.5'),
+    ('Python', '3.12.3'),
+    ('bcrypt', '4.3.0'),
+    ('cffi', '1.16.0'),
+    ('cryptography', '42.0.8'),
 ]
 
 exts_default_options = {

Diff against paramiko-3.2.0-GCCcore-12.3.0.eb

easybuild/easyconfigs/p/paramiko/paramiko-3.2.0-GCCcore-12.3.0.eb

diff --git a/easybuild/easyconfigs/p/paramiko/paramiko-3.2.0-GCCcore-12.3.0.eb b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb
index 98ae641fe8..cbee6fa1e5 100644
--- a/easybuild/easyconfigs/p/paramiko/paramiko-3.2.0-GCCcore-12.3.0.eb
+++ b/easybuild/easyconfigs/p/paramiko/paramiko-3.5.1-GCCcore-13.3.0.eb
@@ -1,7 +1,7 @@
-easyblock = "PythonBundle"
+easyblock = 'PythonBundle'
 
 name = 'paramiko'
-version = '3.2.0'
+version = '3.5.1'
 
 homepage = 'https://paramiko.org'
 description = """Paramiko is a pure-Python (3.6+) implementation of the SSHv2 protocol,
@@ -11,27 +11,30 @@ common client use-cases such as running remote shell commands or transferring
 files.
 """
 
-toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
 toolchainopts = {'pic': True}
 
 builddependencies = [
-    ('binutils', '2.40'),
+    ('binutils', '2.42'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('bcrypt', '4.0.1'),
-    ('cffi', '1.15.1'),
-    ('cryptography', '41.0.1'),
+    ('Python', '3.12.3'),
+    ('bcrypt', '4.3.0'),
+    ('cffi', '1.16.0'),
+    ('cryptography', '42.0.8'),
 ]
 
+exts_default_options = {
+}
+
 exts_list = [
     ('PyNaCl', '1.5.0', {
         'modulename': 'nacl',
         'checksums': ['8ac7448f09ab85811607bdd21ec2464495ac8b7c66d146bf545b0f08fb9220ba'],
     }),
     (name, version, {
-        'checksums': ['93cdce625a8a1dc12204439d45033f3261bdb2c201648cfcdc06f9fd0f94ec29'],
+        'checksums': ['b2c665bc45b2b215bd7d7f039901b14b067da00f3a11e6640995fd58f2664822'],
     }),
 ]

Updated software `pymatgen-2025.6.14-foss-2024a.eb`

Diff against pymatgen-2024.5.1-foss-2023b.eb

easybuild/easyconfigs/p/pymatgen/pymatgen-2024.5.1-foss-2023b.eb

diff --git a/easybuild/easyconfigs/p/pymatgen/pymatgen-2024.5.1-foss-2023b.eb b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
index 94e4e4ea3c..0b06fae82e 100644
--- a/easybuild/easyconfigs/p/pymatgen/pymatgen-2024.5.1-foss-2023b.eb
+++ b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
@@ -1,38 +1,39 @@
 easyblock = 'PythonBundle'
 
 name = 'pymatgen'
-version = '2024.5.1'
+version = '2025.6.14'
 
 homepage = 'https://pymatgen.org/'
 description = """Python Materials Genomics is a robust materials analysis code that defines core object
  representations for structures and molecules with support for many electronic structure codes."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 builddependencies = [
-    ('hatchling', '1.18.0'),
-    ('hypothesis', '6.90.0'),  # required for tests
-    ('poetry', '1.6.1'),
+    ('hatchling', '1.24.2'),
+    ('hypothesis', '6.103.1'),  # required for tests
+    ('poetry', '1.8.3'),
+    ('Cython', '3.0.10'),
 ]
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('PyYAML', '6.0.1'),
-    ('PyZMQ', '25.1.2'),
-    ('bcrypt', '4.1.3'),
-    ('boto3', '1.36.16'),
-    ('Flask', '3.0.0'),
-    ('matplotlib', '3.8.2'),
-    ('networkx', '3.2.1'),
+    ('Python', '3.12.3'),
+    ('PyYAML', '6.0.2'),
+    ('PyZMQ', '26.2.0'),
+    ('bcrypt', '4.3.0'),
+    ('boto3', '1.35.36'),
+    ('Flask', '3.0.3'),
+    ('matplotlib', '3.9.2'),
+    ('networkx', '3.4.2'),
     ('paramiko', '3.5.1'),
-    ('plotly.py', '5.18.0'),
-    ('pydantic', '2.7.4'),
+    ('plotly.py', '5.24.1'),
+    ('pydantic', '2.9.1'),
     ('ruamel.yaml', '0.18.6'),
     ('spglib-python', '2.5.0'),
-    ('sympy', '1.12'),
-    ('tqdm', '4.66.2'),
-    ('uncertainties', '3.2.2'),
-    ('orjson', '3.10.10'),
+    ('sympy', '1.13.3'),
+    ('tqdm', '4.66.5'),
+    ('uncertainties', '3.2.3'),
+    ('orjson', '3.10.13'),
     ('PDM', '2.18.2'),
 ]
 
@@ -40,17 +41,17 @@ exts_list = [
     ('palettable', '3.3.3', {
         'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'],
     }),
-    ('latexcodec', '3.0.0', {
-        'checksums': ['917dc5fe242762cc19d963e6548b42d63a118028cdd3361d62397e3b638b6bc5'],
+    ('latexcodec', '3.0.1', {
+        'checksums': ['e78a6911cd72f9dec35031c6ec23584de6842bfbc4610a9678868d14cdfb0357'],
     }),
-    ('pybtex', '0.24.0', {
-        'checksums': ['818eae35b61733e5c007c3fcd2cfb75ed1bc8b4173c1f70b56cc4c0802d34755'],
+    ('pybtex', '0.25.1', {
+        'checksums': ['9eaf90267c7e83e225af89fea65c370afbf65f458220d3946a9e3049e1eca491'],
     }),
     ('h11', '0.14.0', {
         'checksums': ['8f19fbbe99e72420ff35c00b27a34cb9937e902a8b810e2c88300c6f0a3b699d'],
     }),
-    ('uvicorn', '0.34.0', {
-        'checksums': ['404051050cd7e905de2c9a7e61790943440b3416f49cb409f965d9dcd0fa73e9'],
+    ('uvicorn', '0.35.0', {
+        'checksums': ['bc662f087f7cf2ce11a1d7fd70b90c9f98ef2e2831556dd078d131b96cc94a01'],
     }),
     ('sshtunnel', '0.4.0', {
         'checksums': ['e7cb0ea774db81bf91844db22de72a40aae8f7b0f9bb9ba0f666d474ef6bf9fc'],
@@ -59,30 +60,40 @@ exts_list = [
         'modulename': False,
         'checksums': ['ce9c432eda0dc91cf618a5cedf1a4e142651196bbcd2c80e89ed5a907e5cfaf1'],
     }),
-    ('pymongo', '4.11', {
-        'checksums': ['21b9969e155c4b16a160fbe90c390a07ca7514479af6c3811b1d15ead26e10ba'],
+    ('pymongo', '4.10.1', {
+        'checksums': ['a9de02be53b6bb98efe0b9eda84ffa1ec027fcb23a2de62c4f941d9a2f2f3330'],
     }),
     ('pydash', '8.0.5', {
         'checksums': ['7cc44ebfe5d362f4f5f06c74c8684143c5ac481376b059ff02570705523f9e2e'],
     }),
-    ('python-dotenv', '1.0.1', {
+    ('python-dotenv', '1.1.1', {
         'modulename': 'dotenv',
-        'checksums': ['e324ee90a023d808f1959c46bcbc04446a10ced277783dc6ee09987c37ec10ca'],
+        'sources': ['python_dotenv-%(version)s.tar.gz'],
+        'checksums': ['a8a6399716257f45be6a007360200409fce5cda2661e3dec71d23dc15f6189ab'],
     }),
-    ('pydantic-settings', '2.2.1', {
+    ('typing_extensions', '4.12.0', {
+        'checksums': ['8cbcdc8606ebcb0d95453ad7dc5065e6237b6aa230a31e81d0f440c30fed5fd8'],
+    }),
+    ('typing_inspection', '0.4.1', {
+        # Use wheel as source to avoid "TypeError: Field `project.license-files` must be a table"
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['389055682238f53b04f7badcb49b989835495a96700ced5dab2d8feae4b26f51'],
+    }),
+    ('pydantic-settings', '2.10.1', {
         'sources': {
             'source_urls': ['https://github.com/pydantic/pydantic-settings/archive/refs/tags/'],
-            'download_filename': 'v%(version)s.tar.gz',
+            'download_filename': '%(version)s.tar.gz',
             'filename': '%(name)s-%(version)s.tar.gz',
         },
-        'checksums': ['d1db5f92a5e46e806746b3df8259627589a126fee1a390ada99f45d881e3d43e'],
+        'checksums': ['7cd8614d20b7ace259c99c9abd4b618a2213dc98cc6500834303acdc6e9ce1d2'],
     }),
-    ('emmet-core', '0.84.2', {
+    ('emmet-core', '0.84.8', {
         'modulename': 'emmet',
-        'checksums': ['cc71e85492449d3245b7a26ba826379b1d8e0de6ee5200c6a6ea7d4f3486ac12'],
+        'sources': ['emmet_core-%(version)s.tar.gz'],
+        'checksums': ['ca30f20c30b37af89e99c4ee2acf5f3ed376a4a56e02695dc00253f3e6f28ce2'],
     }),
-    ('monty', '2025.1.9', {
-        'checksums': ['edb680b01ea1e59225cb666634b0dd2b2393eef07f3d45748445db92e1f1006d'],
+    ('monty', '2025.3.3', {
+        'checksums': ['16c1eb54b2372e765c2f3f14cff01cc76ab55c3cc12b27d49962fb8072310ae0'],
     }),
     ('sentinels', '1.0.0', {
         'checksums': ['7be0704d7fe1925e397e92d18669ace2f619c92b5d4eb21a89f31e026f9ff4b1'],
@@ -96,14 +107,14 @@ exts_list = [
     ('sniffio', '1.3.1', {
         'checksums': ['f4324edc670a0f49750a81b895f35c3adb843cca46f0530f79fc1babb23789dc'],
     }),
-    ('anyio', '4.8.0', {
-        'checksums': ['1d9fe889df5212298c0c0723fa20479d1b94883a2df44bd3897aa91083316f7a'],
+    ('anyio', '4.9.0', {
+        'checksums': ['673c0c244e15788651a4ff38710fea9675823028a6f08a5eda409e0c9840a028'],
     }),
-    ('starlette', '0.45.3', {
-        'checksums': ['2cbcba2a75806f8a41c722141486f37c28e30a0921c5f6fe4346cb0dcee1302f'],
+    ('starlette', '0.47.1', {
+        'checksums': ['aef012dd2b6be325ffa16698f9dc533614fb1cebd593a906b90dc1025529a79b'],
     }),
-    ('fastapi', '0.115.8', {
-        'checksums': ['0ce9111231720190473e222cdf0f07f7206ad7e53ea02beb1d2dc36e2f0741e9'],
+    ('fastapi', '0.116.1', {
+        'checksums': ['ed52cbf946abfd70c5a0dccb24673f0670deeb517a88b3544d03c2a6bf283143'],
     }),
     ('aioitertools', '0.12.0', {
         'checksums': ['c2a9055b4fbb7705f561b9d86053e8af5d10cc845d22c32008c43490b2d8dd6b'],
@@ -111,23 +122,28 @@ exts_list = [
     ('jsonlines', '4.0.0', {
         'checksums': ['0c6d2c09117550c089995247f605ae4cf77dd1533041d366351f6f298822ea74'],
     }),
-    ('maggma', '0.68.6', {
+    ('maggma', '0.71.5', {
         'preinstallopts': "sed -i 's/pandas>=2.1.4/pandas>=2.1.3/g' pyproject.toml && ",
-        'checksums': ['0184250deca2ed8eb8c724b78342d77f7bbf40796d82c991b06fcb349426040e'],
+        'checksums': ['5f14c13a512ee59fc7fa2ae714dc70a86b2fa7a02355cfe58a5d089466216419'],
     }),
     ('wrapt', '1.17.2', {
         'checksums': ['41388e9d4d1522446fe79d3213196bd9e3b301a336965b9e27ca2788ebd122f3'],
     }),
-    ('smart-open', '7.1.0', {
+    ('smart-open', '7.3.0.post1', {
         'sources': ['smart_open-%(version)s.tar.gz'],
-        'checksums': ['a4f09f84f0f6d3637c6543aca7b5487438877a21360e7368ccf1f704789752ba'],
+        'checksums': ['ce6a3d9bc1afbf6234ad13c010b77f8cd36d24636811e3c52c3b5160f5214d1e'],
     }),
-    ('mp-api', '0.43.0', {
+    ('mp-api', '0.45.7', {
         'sources': ['mp_api-%(version)s.tar.gz'],
-        'checksums': ['9bb7e97790f91c6ae082c73f1a43307b480247c0885772724b52eeba1b117afe'],
+        'checksums': ['bc0e24e7fd230db56445d8ecc1775badec3031b7f141a7301514c8a61b9f10cc'],
+    }),
+    ('bibtexparser', '1.4.3', {
+        'checksums': ['a9c7ded64bc137720e4df0b1b7f12734edc1361185f1c9097048ff7c35af2b8f'],
     }),
     (name, version, {
-        'checksums': ['dc5c1e342e7013e70cc5ef3d857fd67147c09c44af42e25c4fddaa4d89979c49'],
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'source_urls': ['https://github.com/materialsproject/pymatgen/archive/refs/tags'],
+        'checksums': ['5fb34d91889816240e93888a64bdf0b8d17ae23c51b9f6f9dcd5c940a90f47a6'],
     }),
 ]

Diff against pymatgen-2023.12.18-foss-2023a.eb

easybuild/easyconfigs/p/pymatgen/pymatgen-2023.12.18-foss-2023a.eb

diff --git a/easybuild/easyconfigs/p/pymatgen/pymatgen-2023.12.18-foss-2023a.eb b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
index f7ba388089..0b06fae82e 100644
--- a/easybuild/easyconfigs/p/pymatgen/pymatgen-2023.12.18-foss-2023a.eb
+++ b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
@@ -1,131 +1,149 @@
-easyblock = 'CargoPythonBundle'
+easyblock = 'PythonBundle'
 
 name = 'pymatgen'
-version = '2023.12.18'
+version = '2025.6.14'
 
 homepage = 'https://pymatgen.org/'
 description = """Python Materials Genomics is a robust materials analysis code that defines core object
  representations for structures and molecules with support for many electronic structure codes."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 builddependencies = [
-    ('hatchling', '1.18.0'),
-    ('hypothesis', '6.82.0'),  # required for tests
-    ('Rust', '1.70.0'),
-    ('maturin', '1.1.0'),
-    ('poetry', '1.5.1'),
+    ('hatchling', '1.24.2'),
+    ('hypothesis', '6.103.1'),  # required for tests
+    ('poetry', '1.8.3'),
+    ('Cython', '3.0.10'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('PyYAML', '6.0'),
-    ('PyZMQ', '25.1.1'),
-    ('bcrypt', '4.0.1'),
-    ('boto3', '1.28.70'),
-    ('Flask', '2.3.3'),
-    ('matplotlib', '3.7.2'),
-    ('networkx', '3.1'),
-    ('paramiko', '3.2.0'),
-    ('plotly.py', '5.16.0'),
-    ('pydantic', '2.5.3'),
-    ('ruamel.yaml', '0.17.32'),
-    ('spglib-python', '2.1.0'),
-    ('sympy', '1.12'),
-    ('tqdm', '4.66.1'),
-    ('uncertainties', '3.1.7'),
+    ('Python', '3.12.3'),
+    ('PyYAML', '6.0.2'),
+    ('PyZMQ', '26.2.0'),
+    ('bcrypt', '4.3.0'),
+    ('boto3', '1.35.36'),
+    ('Flask', '3.0.3'),
+    ('matplotlib', '3.9.2'),
+    ('networkx', '3.4.2'),
+    ('paramiko', '3.5.1'),
+    ('plotly.py', '5.24.1'),
+    ('pydantic', '2.9.1'),
+    ('ruamel.yaml', '0.18.6'),
+    ('spglib-python', '2.5.0'),
+    ('sympy', '1.13.3'),
+    ('tqdm', '4.66.5'),
+    ('uncertainties', '3.2.3'),
+    ('orjson', '3.10.13'),
+    ('PDM', '2.18.2'),
 ]
 
 exts_list = [
-    ('palettable', '3.3.0', {
-        'checksums': ['72feca71cf7d79830cd6d9181b02edf227b867d503bec953cf9fa91bf44896bd'],
+    ('palettable', '3.3.3', {
+        'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'],
     }),
-    ('latexcodec', '2.0.1', {
-        'checksums': ['2aa2551c373261cefe2ad3a8953a6d6533e68238d180eb4bb91d7964adb3fe9a'],
+    ('latexcodec', '3.0.1', {
+        'checksums': ['e78a6911cd72f9dec35031c6ec23584de6842bfbc4610a9678868d14cdfb0357'],
     }),
-    ('pybtex', '0.24.0', {
-        'checksums': ['818eae35b61733e5c007c3fcd2cfb75ed1bc8b4173c1f70b56cc4c0802d34755'],
+    ('pybtex', '0.25.1', {
+        'checksums': ['9eaf90267c7e83e225af89fea65c370afbf65f458220d3946a9e3049e1eca491'],
     }),
     ('h11', '0.14.0', {
         'checksums': ['8f19fbbe99e72420ff35c00b27a34cb9937e902a8b810e2c88300c6f0a3b699d'],
     }),
-    ('uvicorn', '0.25.0', {
-        'checksums': ['6dddbad1d7ee0f5140aba5ec138ddc9612c5109399903828b4874c9937f009c2'],
+    ('uvicorn', '0.35.0', {
+        'checksums': ['bc662f087f7cf2ce11a1d7fd70b90c9f98ef2e2831556dd078d131b96cc94a01'],
     }),
     ('sshtunnel', '0.4.0', {
         'checksums': ['e7cb0ea774db81bf91844db22de72a40aae8f7b0f9bb9ba0f666d474ef6bf9fc'],
     }),
-    ('dnspython', '2.4.2', {
+    ('dnspython', '2.7.0', {
         'modulename': False,
-        'checksums': ['8dcfae8c7460a2f84b4072e26f1c9f4101ca20c071649cb7c34e8b6a93d58984'],
+        'checksums': ['ce9c432eda0dc91cf618a5cedf1a4e142651196bbcd2c80e89ed5a907e5cfaf1'],
     }),
-    ('pymongo', '4.6.1', {
-        'checksums': ['31dab1f3e1d0cdd57e8df01b645f52d43cc1b653ed3afd535d2891f4fc4f9712'],
+    ('pymongo', '4.10.1', {
+        'checksums': ['a9de02be53b6bb98efe0b9eda84ffa1ec027fcb23a2de62c4f941d9a2f2f3330'],
     }),
-    ('pydash', '7.0.6', {
-        'checksums': ['7d9df7e9f36f2bbb08316b609480e7c6468185473a21bdd8e65dda7915565a26'],
+    ('pydash', '8.0.5', {
+        'checksums': ['7cc44ebfe5d362f4f5f06c74c8684143c5ac481376b059ff02570705523f9e2e'],
     }),
-    ('python-dotenv', '1.0.0', {
+    ('python-dotenv', '1.1.1', {
         'modulename': 'dotenv',
-        'checksums': ['a8df96034aae6d2d50a4ebe8216326c61c3eb64836776504fcca410e5937a3ba'],
-    }),
-    ('pydantic-settings', '2.1.0', {
-        'sources': {'source_urls': ['https://github.com/pydantic/pydantic-settings/archive/refs/tags/'],
-                    'download_filename': 'v%(version)s.tar.gz',
-                    'filename': SOURCE_TAR_GZ},
-        'checksums': ['be83f7a7da10a0686a00da1b9e62856072bbcfb7d6a420ea3c78c66b145fcd93'],
-    }),
-    ('emmet-core', '0.75.0', {
+        'sources': ['python_dotenv-%(version)s.tar.gz'],
+        'checksums': ['a8a6399716257f45be6a007360200409fce5cda2661e3dec71d23dc15f6189ab'],
+    }),
+    ('typing_extensions', '4.12.0', {
+        'checksums': ['8cbcdc8606ebcb0d95453ad7dc5065e6237b6aa230a31e81d0f440c30fed5fd8'],
+    }),
+    ('typing_inspection', '0.4.1', {
+        # Use wheel as source to avoid "TypeError: Field `project.license-files` must be a table"
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['389055682238f53b04f7badcb49b989835495a96700ced5dab2d8feae4b26f51'],
+    }),
+    ('pydantic-settings', '2.10.1', {
+        'sources': {
+            'source_urls': ['https://github.com/pydantic/pydantic-settings/archive/refs/tags/'],
+            'download_filename': '%(version)s.tar.gz',
+            'filename': '%(name)s-%(version)s.tar.gz',
+        },
+        'checksums': ['7cd8614d20b7ace259c99c9abd4b618a2213dc98cc6500834303acdc6e9ce1d2'],
+    }),
+    ('emmet-core', '0.84.8', {
         'modulename': 'emmet',
-        'patches': ['emmet-core-0.75.0-fix-readme.patch'],
-        'checksums': [
-            {'emmet-core-0.75.0.tar.gz': '2d4b20d542e56c97009d05d03f5595be9395ac27c2fe9809d617f28596c40640'},
-            {'emmet-core-0.75.0-fix-readme.patch':
-             'd299f388044fdcff32fc246b0215ae4b656bc20d9d3c759d545cbe3167df08b8'},
-        ],
-    }),
-    # note: this version of orjson vendors the required Rust crates in the source tarball
-    # under include/cargo (and instructs cargo to pick up on them via a custom .cargo/config.toml),
-    # so no list of crates needs to be specified in this easyconfig to prevent downloading
-    # crates by cargo during the installation
-    ('orjson', '3.9.10', {
-        'checksums': ['9ebbdbd6a046c304b1845e96fbcc5559cd296b4dfd3ad2509e33c4d9ce07d6a1'],
-    }),
-    ('monty', '2023.11.3', {
-        'checksums': ['d961c14b0b20901c7603aa00d275e62dee8333fbdaf1179f5d862c6fb3f3c52f'],
+        'sources': ['emmet_core-%(version)s.tar.gz'],
+        'checksums': ['ca30f20c30b37af89e99c4ee2acf5f3ed376a4a56e02695dc00253f3e6f28ce2'],
+    }),
+    ('monty', '2025.3.3', {
+        'checksums': ['16c1eb54b2372e765c2f3f14cff01cc76ab55c3cc12b27d49962fb8072310ae0'],
     }),
     ('sentinels', '1.0.0', {
         'checksums': ['7be0704d7fe1925e397e92d18669ace2f619c92b5d4eb21a89f31e026f9ff4b1'],
     }),
-    ('mongomock', '4.1.2', {
-        'checksums': ['f06cd62afb8ae3ef63ba31349abd220a657ef0dd4f0243a29587c5213f931b7d'],
+    ('mongomock', '4.3.0', {
+        'checksums': ['32667b79066fabc12d4f17f16a8fd7361b5f4435208b3ba32c226e52212a8c30'],
     }),
     ('mongogrant', '0.3.3', {
         'checksums': ['ad494b8638adfa840cdd5568af44448dd43771b58102550cf7c61402b1620ab4'],
     }),
-    ('sniffio', '1.3.0', {  # Same version as in jupyter-server
-        'checksums': ['e60305c5e5d314f5389259b7f22aaa33d8f7dee49763119234af3755c55b9101'],
+    ('sniffio', '1.3.1', {
+        'checksums': ['f4324edc670a0f49750a81b895f35c3adb843cca46f0530f79fc1babb23789dc'],
+    }),
+    ('anyio', '4.9.0', {
+        'checksums': ['673c0c244e15788651a4ff38710fea9675823028a6f08a5eda409e0c9840a028'],
+    }),
+    ('starlette', '0.47.1', {
+        'checksums': ['aef012dd2b6be325ffa16698f9dc533614fb1cebd593a906b90dc1025529a79b'],
+    }),
+    ('fastapi', '0.116.1', {
+        'checksums': ['ed52cbf946abfd70c5a0dccb24673f0670deeb517a88b3544d03c2a6bf283143'],
+    }),
+    ('aioitertools', '0.12.0', {
+        'checksums': ['c2a9055b4fbb7705f561b9d86053e8af5d10cc845d22c32008c43490b2d8dd6b'],
     }),
-    ('anyio', '3.7.1', {  # Same version as in jupyter-server
-        'checksums': ['44a3c9aba0f5defa43261a8b3efb97891f2bd7d804e0e1f56419befa1adfc780'],
+    ('jsonlines', '4.0.0', {
+        'checksums': ['0c6d2c09117550c089995247f605ae4cf77dd1533041d366351f6f298822ea74'],
     }),
-    ('starlette', '0.27.0', {
-        'checksums': ['6a6b0d042acb8d469a01eba54e9cda6cbd24ac602c4cd016723117d6a7e73b75'],
+    ('maggma', '0.71.5', {
+        'preinstallopts': "sed -i 's/pandas>=2.1.4/pandas>=2.1.3/g' pyproject.toml && ",
+        'checksums': ['5f14c13a512ee59fc7fa2ae714dc70a86b2fa7a02355cfe58a5d089466216419'],
     }),
-    ('fastapi', '0.105.0', {
-        'checksums': ['4d12838819aa52af244580675825e750ad67c9df4614f557a769606af902cf22'],
+    ('wrapt', '1.17.2', {
+        'checksums': ['41388e9d4d1522446fe79d3213196bd9e3b301a336965b9e27ca2788ebd122f3'],
     }),
-    ('aioitertools', '0.11.0', {
-        'checksums': ['42c68b8dd3a69c2bf7f2233bf7df4bb58b557bca5252ac02ed5187bbc67d6831'],
+    ('smart-open', '7.3.0.post1', {
+        'sources': ['smart_open-%(version)s.tar.gz'],
+        'checksums': ['ce6a3d9bc1afbf6234ad13c010b77f8cd36d24636811e3c52c3b5160f5214d1e'],
     }),
-    ('maggma', '0.60.2', {
-        'checksums': ['12e8da1f80505f39432b972cbe47fb378cd9aa51fab968877a2d3b2588c96c69'],
+    ('mp-api', '0.45.7', {
+        'sources': ['mp_api-%(version)s.tar.gz'],
+        'checksums': ['bc0e24e7fd230db56445d8ecc1775badec3031b7f141a7301514c8a61b9f10cc'],
     }),
-    ('mp-api', '0.39.4', {
-        'checksums': ['692abefd6adec36eb4fa193f914e08167ed33a5a3a9714ec3c15606839649f32'],
+    ('bibtexparser', '1.4.3', {
+        'checksums': ['a9c7ded64bc137720e4df0b1b7f12734edc1361185f1c9097048ff7c35af2b8f'],
     }),
     (name, version, {
-        'checksums': ['56c0041fe5431ac1b8f8c0c17d06091c4d61082c3a99924f3940d73ebb6656eb'],
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'source_urls': ['https://github.com/materialsproject/pymatgen/archive/refs/tags'],
+        'checksums': ['5fb34d91889816240e93888a64bdf0b8d17ae23c51b9f6f9dcd5c940a90f47a6'],
     }),
 ]

Diff against pymatgen-2023.3.10-foss-2022a.eb

easybuild/easyconfigs/p/pymatgen/pymatgen-2023.3.10-foss-2022a.eb

diff --git a/easybuild/easyconfigs/p/pymatgen/pymatgen-2023.3.10-foss-2022a.eb b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
index 9994181535..0b06fae82e 100644
--- a/easybuild/easyconfigs/p/pymatgen/pymatgen-2023.3.10-foss-2022a.eb
+++ b/easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb
@@ -1,69 +1,149 @@
 easyblock = 'PythonBundle'
 
 name = 'pymatgen'
-version = '2023.3.10'
+version = '2025.6.14'
 
 homepage = 'https://pymatgen.org/'
 description = """Python Materials Genomics is a robust materials analysis code that defines core object
  representations for structures and molecules with support for many electronic structure codes."""
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 builddependencies = [
-    ('hypothesis', '6.46.7'),  # required for numpy tests
+    ('hatchling', '1.24.2'),
+    ('hypothesis', '6.103.1'),  # required for tests
+    ('poetry', '1.8.3'),
+    ('Cython', '3.0.10'),
 ]
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('PyYAML', '6.0'),
-    ('matplotlib', '3.5.2'),
-    ('networkx', '2.8.4'),
-    ('sympy', '1.10.1'),
-    ('plotly.py', '5.12.0'),
-    ('tqdm', '4.64.0'),
-
+    ('Python', '3.12.3'),
+    ('PyYAML', '6.0.2'),
+    ('PyZMQ', '26.2.0'),
+    ('bcrypt', '4.3.0'),
+    ('boto3', '1.35.36'),
+    ('Flask', '3.0.3'),
+    ('matplotlib', '3.9.2'),
+    ('networkx', '3.4.2'),
+    ('paramiko', '3.5.1'),
+    ('plotly.py', '5.24.1'),
+    ('pydantic', '2.9.1'),
+    ('ruamel.yaml', '0.18.6'),
+    ('spglib-python', '2.5.0'),
+    ('sympy', '1.13.3'),
+    ('tqdm', '4.66.5'),
+    ('uncertainties', '3.2.3'),
+    ('orjson', '3.10.13'),
+    ('PDM', '2.18.2'),
 ]
 
-# pymatgen 2023.3.10 requires spglib >= 2.0.2
-# skip import check for ruamel.yaml.clib, covered by import check for ruamel.yaml extension
 exts_list = [
-    ('monty', '2022.9.9', {
-        'checksums': ['6cca8f14a18a2030b243a1377dfd59049a1ccce007b34f810a8f5eece72b9ceb'],
+    ('palettable', '3.3.3', {
+        'checksums': ['094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8'],
+    }),
+    ('latexcodec', '3.0.1', {
+        'checksums': ['e78a6911cd72f9dec35031c6ec23584de6842bfbc4610a9678868d14cdfb0357'],
+    }),
+    ('pybtex', '0.25.1', {
+        'checksums': ['9eaf90267c7e83e225af89fea65c370afbf65f458220d3946a9e3049e1eca491'],
+    }),
+    ('h11', '0.14.0', {
+        'checksums': ['8f19fbbe99e72420ff35c00b27a34cb9937e902a8b810e2c88300c6f0a3b699d'],
+    }),
+    ('uvicorn', '0.35.0', {
+        'checksums': ['bc662f087f7cf2ce11a1d7fd70b90c9f98ef2e2831556dd078d131b96cc94a01'],
     }),
-    ('palettable', '3.3.0', {
-        'checksums': ['72feca71cf7d79830cd6d9181b02edf227b867d503bec953cf9fa91bf44896bd'],
+    ('sshtunnel', '0.4.0', {
+        'checksums': ['e7cb0ea774db81bf91844db22de72a40aae8f7b0f9bb9ba0f666d474ef6bf9fc'],
     }),
-    ('ruamel.yaml.clib', '0.2.7', {
+    ('dnspython', '2.7.0', {
         'modulename': False,
-        'checksums': ['1f08fd5a2bea9c4180db71678e850b995d2a5f4537be0e94557668cf0f5f9497'],
+        'checksums': ['ce9c432eda0dc91cf618a5cedf1a4e142651196bbcd2c80e89ed5a907e5cfaf1'],
     }),
-    ('ruamel.yaml', '0.17.21', {
-        'checksums': ['8b7ce697a2f212752a35c1ac414471dc16c424c9573be4926b56ff3f5d23b7af'],
+    ('pymongo', '4.10.1', {
+        'checksums': ['a9de02be53b6bb98efe0b9eda84ffa1ec027fcb23a2de62c4f941d9a2f2f3330'],
     }),
-    ('uncertainties', '3.1.7', {
-        'checksums': ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab'],
+    ('pydash', '8.0.5', {
+        'checksums': ['7cc44ebfe5d362f4f5f06c74c8684143c5ac481376b059ff02570705523f9e2e'],
     }),
-    ('latexcodec', '2.0.1', {
-        'checksums': ['2aa2551c373261cefe2ad3a8953a6d6533e68238d180eb4bb91d7964adb3fe9a'],
+    ('python-dotenv', '1.1.1', {
+        'modulename': 'dotenv',
+        'sources': ['python_dotenv-%(version)s.tar.gz'],
+        'checksums': ['a8a6399716257f45be6a007360200409fce5cda2661e3dec71d23dc15f6189ab'],
     }),
-    ('pybtex', '0.24.0', {
-        'checksums': ['818eae35b61733e5c007c3fcd2cfb75ed1bc8b4173c1f70b56cc4c0802d34755'],
+    ('typing_extensions', '4.12.0', {
+        'checksums': ['8cbcdc8606ebcb0d95453ad7dc5065e6237b6aa230a31e81d0f440c30fed5fd8'],
     }),
-    ('pydantic', '1.10.2', {
-        'checksums': ['91b8e218852ef6007c2b98cd861601c6a09f1aa32bbbb74fab5b1c33d4a1e410'],
+    ('typing_inspection', '0.4.1', {
+        # Use wheel as source to avoid "TypeError: Field `project.license-files` must be a table"
+        'source_tmpl': SOURCE_PY3_WHL,
+        'checksums': ['389055682238f53b04f7badcb49b989835495a96700ced5dab2d8feae4b26f51'],
     }),
-    ('emmet-core', '0.49.1', {
+    ('pydantic-settings', '2.10.1', {
+        'sources': {
+            'source_urls': ['https://github.com/pydantic/pydantic-settings/archive/refs/tags/'],
+            'download_filename': '%(version)s.tar.gz',
+            'filename': '%(name)s-%(version)s.tar.gz',
+        },
+        'checksums': ['7cd8614d20b7ace259c99c9abd4b618a2213dc98cc6500834303acdc6e9ce1d2'],
+    }),
+    ('emmet-core', '0.84.8', {
         'modulename': 'emmet',
-        'checksums': ['8133d63900c170ac5c66efe8d70c32c9762c9a42fc150a79c7c90a8477ac81ec'],
+        'sources': ['emmet_core-%(version)s.tar.gz'],
+        'checksums': ['ca30f20c30b37af89e99c4ee2acf5f3ed376a4a56e02695dc00253f3e6f28ce2'],
+    }),
+    ('monty', '2025.3.3', {
+        'checksums': ['16c1eb54b2372e765c2f3f14cff01cc76ab55c3cc12b27d49962fb8072310ae0'],
+    }),
+    ('sentinels', '1.0.0', {
+        'checksums': ['7be0704d7fe1925e397e92d18669ace2f619c92b5d4eb21a89f31e026f9ff4b1'],
+    }),
+    ('mongomock', '4.3.0', {
+        'checksums': ['32667b79066fabc12d4f17f16a8fd7361b5f4435208b3ba32c226e52212a8c30'],
+    }),
+    ('mongogrant', '0.3.3', {
+        'checksums': ['ad494b8638adfa840cdd5568af44448dd43771b58102550cf7c61402b1620ab4'],
+    }),
+    ('sniffio', '1.3.1', {
+        'checksums': ['f4324edc670a0f49750a81b895f35c3adb843cca46f0530f79fc1babb23789dc'],
+    }),
+    ('anyio', '4.9.0', {
+        'checksums': ['673c0c244e15788651a4ff38710fea9675823028a6f08a5eda409e0c9840a028'],
+    }),
+    ('starlette', '0.47.1', {
+        'checksums': ['aef012dd2b6be325ffa16698f9dc533614fb1cebd593a906b90dc1025529a79b'],
+    }),
+    ('fastapi', '0.116.1', {
+        'checksums': ['ed52cbf946abfd70c5a0dccb24673f0670deeb517a88b3544d03c2a6bf283143'],
+    }),
+    ('aioitertools', '0.12.0', {
+        'checksums': ['c2a9055b4fbb7705f561b9d86053e8af5d10cc845d22c32008c43490b2d8dd6b'],
+    }),
+    ('jsonlines', '4.0.0', {
+        'checksums': ['0c6d2c09117550c089995247f605ae4cf77dd1533041d366351f6f298822ea74'],
+    }),
+    ('maggma', '0.71.5', {
+        'preinstallopts': "sed -i 's/pandas>=2.1.4/pandas>=2.1.3/g' pyproject.toml && ",
+        'checksums': ['5f14c13a512ee59fc7fa2ae714dc70a86b2fa7a02355cfe58a5d089466216419'],
+    }),
+    ('wrapt', '1.17.2', {
+        'checksums': ['41388e9d4d1522446fe79d3213196bd9e3b301a336965b9e27ca2788ebd122f3'],
+    }),
+    ('smart-open', '7.3.0.post1', {
+        'sources': ['smart_open-%(version)s.tar.gz'],
+        'checksums': ['ce6a3d9bc1afbf6234ad13c010b77f8cd36d24636811e3c52c3b5160f5214d1e'],
     }),
-    ('mp-api', '0.30.10', {
-        'checksums': ['b58522b106f362d6917eba97ef8d699cc87210b65a9f0a8ac70c0841110ce50a'],
+    ('mp-api', '0.45.7', {
+        'sources': ['mp_api-%(version)s.tar.gz'],
+        'checksums': ['bc0e24e7fd230db56445d8ecc1775badec3031b7f141a7301514c8a61b9f10cc'],
     }),
-    ('spglib', '2.0.2', {
-        'checksums': ['1d081ec22da4ab4fc3198e9445ddad6dec2261c43927831151d93e39422610aa'],
+    ('bibtexparser', '1.4.3', {
+        'checksums': ['a9c7ded64bc137720e4df0b1b7f12734edc1361185f1c9097048ff7c35af2b8f'],
     }),
     (name, version, {
-        'checksums': ['20a5d1681e2951d2710d5358197b5b58992e2b0ec4217a5ba966cf28513c1283'],
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'source_urls': ['https://github.com/materialsproject/pymatgen/archive/refs/tags'],
+        'checksums': ['5fb34d91889816240e93888a64bdf0b8d17ae23c51b9f6f9dcd5c940a90f47a6'],
     }),
 ]

Updated software `uncertainties-3.2.3-foss-2024a.eb`

Diff against uncertainties-3.2.2-foss-2023b.eb

easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.2-foss-2023b.eb

diff --git a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.2-foss-2023b.eb b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
index 90aeb266a2..cf5c130326 100644
--- a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.2-foss-2023b.eb
+++ b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
@@ -1,20 +1,20 @@
 easyblock = 'PythonPackage'
 
 name = 'uncertainties'
-version = '3.2.2'
+version = '3.2.3'
 
 homepage = 'http://uncertainties-python-package.readthedocs.io'
 description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation);
  fast calculation of derivatives"""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 dependencies = [
-    ('Python', '3.11.5'),
-    ('SciPy-bundle', '2023.11'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['e62c86fdc64429828229de6ab4e11466f114907e6bd343c077858994cc12e00b']
+checksums = ['76a5653e686f617a42922d546a239e9efce72e6b35411b7750a1d12dcba03031']
 
 moduleclass = 'lib'

Diff against uncertainties-3.1.7-foss-2023a.eb

easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2023a.eb

diff --git a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2023a.eb b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
index 91d74f5899..cf5c130326 100644
--- a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2023a.eb
+++ b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
@@ -1,20 +1,20 @@
 easyblock = 'PythonPackage'
 
 name = 'uncertainties'
-version = '3.1.7'
+version = '3.2.3'
 
 homepage = 'http://uncertainties-python-package.readthedocs.io'
 description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation);
  fast calculation of derivatives"""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
 sources = [SOURCE_TAR_GZ]
-checksums = ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab']
+checksums = ['76a5653e686f617a42922d546a239e9efce72e6b35411b7750a1d12dcba03031']
 
 moduleclass = 'lib'

Diff against uncertainties-3.1.7-foss-2021b.eb

easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2021b.eb

diff --git a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2021b.eb b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
index 0ed20816b7..cf5c130326 100644
--- a/easybuild/easyconfigs/u/uncertainties/uncertainties-3.1.7-foss-2021b.eb
+++ b/easybuild/easyconfigs/u/uncertainties/uncertainties-3.2.3-foss-2024a.eb
@@ -1,23 +1,20 @@
-easyblock = 'PythonBundle'
+easyblock = 'PythonPackage'
 
 name = 'uncertainties'
-version = '3.1.7'
+version = '3.2.3'
 
 homepage = 'http://uncertainties-python-package.readthedocs.io'
 description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation);
  fast calculation of derivatives"""
 
-toolchain = {'name': 'foss', 'version': '2021b'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 dependencies = [
-    ('Python', '3.9.6'),
-    ('SciPy-bundle', '2021.10'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
 ]
 
-exts_list = [
-    (name, version, {
-        'checksums': ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab'],
-    }),
-]
+sources = [SOURCE_TAR_GZ]
+checksums = ['76a5653e686f617a42922d546a239e9efce72e6b35411b7750a1d12dcba03031']
 
 moduleclass = 'lib'

pavelToman · 2025-09-24T11:04:34Z

I like to use pymatgen in my easyconfig I am preparing, but I am confuse about relationship of pymatgen and mp-api:
mp-api has dependency on pymatgen: https://github.com/materialsproject/api/blob/v0.45.7/pyproject.toml
pymatgen has no dependency on mp-api: https://github.com/materialsproject/pymatgen/blob/v2025.6.14/requirements.txt
But in this PR there is a pymatgen with a dependency on mp-api. Also in older versions of pymatgen is the same situation.
Does it mean that we are installing mp-api along with the pymatgen, but it should have pymatgen as a dependency?

boegel · 2025-10-06T08:23:02Z

@WilleBell Can we pull out the pymatgen easyconfig to a dedicated PR, so we can depend on it in:

{chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-20250921, iodata v1.0.0a8 w/ mbocus #24007

WilleBell · 2025-10-07T10:08:04Z

@WilleBell Can we pull out the pymatgen easyconfig to a dedicated PR, so we can depend on it in:
* [{chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-2025-9-21, iodata v1.0.0a8 w/ mbocus #24007](https://github.com/easybuilders/easybuild-easyconfigs/pull/24007)

New separate PR for pymatgen:

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

WilleBell · 2026-05-22T13:11:53Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2026-05-22T13:20:09Z

@WilleBell: 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=23445 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23445 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 10487

Test results coming soon (I hope)...

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- notification for comment with ID 4518960599 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 · 2026-05-22T13:22:14Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (total: 1 min 39 secs) (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.48.01, Python 3.9.25
See https://gist.github.com/boegelbot/75d38326a6cb770b87dc25cf346f054e for a full test report.

adding easyconfigs: torch-dftd-0.5.1-foss-2024a-CUDA-12.6.0.eb, pymat…

9d60f9c

…gen-2025.6.14-foss-2024a.eb, paramiko-3.5.1-GCCcore-13.3.0.eb, uncertainties-3.2.3-foss-2024a.eb

WilleBell added new update labels Jul 18, 2025

Remove comment

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WilleBell added the 2024a issues & PRs related to 2024a common toolchains label Aug 18, 2025

pavelToman mentioned this pull request Sep 25, 2025

{chem}[foss/2024a] pyiron-gpl v0.0.5-20250512, pyiron v0.5.2-20250921, iodata v1.0.0a8 w/ mbocus #24007

Merged

pavelToman reviewed Oct 6, 2025

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Comment thread easybuild/easyconfigs/p/pymatgen/pymatgen-2025.6.14-foss-2024a.eb Outdated

Remove pymatgen to make separate PR

c384e8c

github-actions Bot removed the update label Oct 7, 2025

WilleBell changed the title ~~{ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1, pymatgen v2025.6.14, paramiko v3.5.1, ... w/ CUDA 12.6.0~~ {ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1 w/ CUDA 12.6.0 Oct 7, 2025

Update PyTorch version to 2.7.1

bce54bf

WilleBell added the ready-to-review label May 22, 2026

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

{ai,chem,lib,tools}[foss/2024a] torch-dftd v0.5.1 w/ CUDA 12.6.0#23445
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Updated software paramiko-3.5.1-GCCcore-13.3.0.eb

Updated software pymatgen-2025.6.14-foss-2024a.eb

Updated software uncertainties-3.2.3-foss-2024a.eb

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Updated software `paramiko-3.5.1-GCCcore-13.3.0.eb`

Updated software `pymatgen-2025.6.14-foss-2024a.eb`

Updated software `uncertainties-3.2.3-foss-2024a.eb`

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