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replace ASE v3.25.0 with v3.26.0 for 2025b generation of easyconfigs#23758

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Crivella merged 2 commits intoeasybuilders:developfrom
schiotz:20250829105307_new_pr_ASE3260
Aug 29, 2025
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replace ASE v3.25.0 with v3.26.0 for 2025b generation of easyconfigs#23758
Crivella merged 2 commits intoeasybuilders:developfrom
schiotz:20250829105307_new_pr_ASE3260

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@schiotz schiotz commented Aug 29, 2025 •
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(created using eb --new-pr)

Upgrade ASE from 3.25.0 to 3.26.0 before any other .eb file depends on it (as per my comment in #23657)

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github-actions Bot commented Aug 29, 2025

Updated software ASE-3.26.0-gfbf-2025b.eb

Diff against ASE-3.25.0-gfbf-2025b.eb

easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025b.eb

diff --git a/easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025b.eb b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
index 5f507fd35f..bae4464e0b 100644
--- a/easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025b.eb
+++ b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
@@ -1,9 +1,9 @@
 easyblock = 'PythonBundle'
 
 name = 'ASE'
-version = '3.25.0'
+version = '3.26.0'
 
-homepage = 'https://wiki.fysik.dtu.dk/ase'
+homepage = 'https://ase-lib.org'
 description = """ASE is a python package providing an open source Atomic Simulation Environment
  in the Python scripting language.
 
@@ -16,9 +16,9 @@ dependencies = [
     ('Python', '3.13.5'),
     ('Python-bundle-PyPI', '2025.07'),
     ('SciPy-bundle', '2025.07'),
-    ('Flask', '3.1.1'),  # Needed by web interface of ase.db module
+    ('Flask', '3.1.1'),          # Needed by web interface of ase.db module
     ('matplotlib', '3.10.5'),
-    ('Tkinter', '%(pyver)s'),  # Needed by GUI of ASE
+    ('Tkinter', '%(pyver)s'),    # Needed by GUI of ASE
     ('spglib-python', '2.6.0'),  # optional
 ]
 
@@ -27,7 +27,7 @@ exts_list = [
         'checksums': ['159e9edac4c451ce77a5cdb9fc5d1100708d2dd4ba3c3df572f14097351af80e'],
     }),
     ('ase', version, {
-        'checksums': ['374cf8ca9fe588f05d6e856da3c9c17ef262dc968027b231d449334140c962c2'],
+        'checksums': ['a071a355775b0a8062d23e9266e9d811b19d9f6d9ec5215e8032f7d93dc65075'],
     }),
     ('ase-ext', '20.9.0', {
         'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
Diff against ASE-3.26.0-gfbf-2023a.eb

easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2023a.eb

diff --git a/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2023a.eb b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
index ba9c74f5c6..bae4464e0b 100644
--- a/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2023a.eb
+++ b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
@@ -10,30 +10,20 @@ description = """ASE is a python package providing an open source Atomic Simulat
 From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
 in C of functions in ASE.  ASE uses it automatically when installed."""
 
-toolchain = {'name': 'gfbf', 'version': '2023a'}
-
-builddependencies = [
-    ('setuptools', '80.9.0'),
-]
+toolchain = {'name': 'gfbf', 'version': '2025b'}
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('Python-bundle-PyPI', '2023.06'),
-    ('SciPy-bundle', '2023.07'),
-    ('Flask', '2.3.3'),           # Needed by web interface of ase.db module
-    ('matplotlib', '3.7.2'),
-    ('Tkinter', '%(pyver)s'),     # Needed by GUI of ASE
-    ('spglib-python', '2.1.0'),   # optional
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('Flask', '3.1.1'),          # Needed by web interface of ase.db module
+    ('matplotlib', '3.10.5'),
+    ('Tkinter', '%(pyver)s'),    # Needed by GUI of ASE
+    ('spglib-python', '2.6.0'),  # optional
 ]
 
 exts_list = [
-    # Packaging must be installed here to override the one in
-    # Python-bundle-PyPI, which overrides the one in setuptools.
-    ('packaging', '25.0', {
-        'checksums': ['d443872c98d677bf60f6a1f2f8c1cb748e8fe762d2bf9d3148b5599295b0fc4f'],
-    }),
-    ('pytest-mock', '3.14.1', {
-        'sources': ['pytest_mock-%(version)s.tar.gz'],
+    ('pytest_mock', '3.14.1', {
         'checksums': ['159e9edac4c451ce77a5cdb9fc5d1100708d2dd4ba3c3df572f14097351af80e'],
     }),
     ('ase', version, {
Diff against ASE-3.25.0-gfbf-2025a.eb

easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025a.eb

diff --git a/easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025a.eb b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
index 312fd30598..bae4464e0b 100644
--- a/easybuild/easyconfigs/a/ASE/ASE-3.25.0-gfbf-2025a.eb
+++ b/easybuild/easyconfigs/a/ASE/ASE-3.26.0-gfbf-2025b.eb
@@ -1,24 +1,24 @@
 easyblock = 'PythonBundle'
 
 name = 'ASE'
-version = '3.25.0'
+version = '3.26.0'
 
-homepage = 'https://wiki.fysik.dtu.dk/ase'
+homepage = 'https://ase-lib.org'
 description = """ASE is a python package providing an open source Atomic Simulation Environment
  in the Python scripting language.
 
 From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
 in C of functions in ASE.  ASE uses it automatically when installed."""
 
-toolchain = {'name': 'gfbf', 'version': '2025a'}
+toolchain = {'name': 'gfbf', 'version': '2025b'}
 
 dependencies = [
-    ('Python', '3.13.1'),
-    ('Python-bundle-PyPI', '2025.04'),
-    ('SciPy-bundle', '2025.06'),
-    ('Flask', '3.1.1'),  # Needed by web interface of ase.db module
-    ('matplotlib', '3.10.3'),
-    ('Tkinter', '%(pyver)s'),  # Needed by GUI of ASE
+    ('Python', '3.13.5'),
+    ('Python-bundle-PyPI', '2025.07'),
+    ('SciPy-bundle', '2025.07'),
+    ('Flask', '3.1.1'),          # Needed by web interface of ase.db module
+    ('matplotlib', '3.10.5'),
+    ('Tkinter', '%(pyver)s'),    # Needed by GUI of ASE
     ('spglib-python', '2.6.0'),  # optional
 ]
 
@@ -27,7 +27,7 @@ exts_list = [
         'checksums': ['159e9edac4c451ce77a5cdb9fc5d1100708d2dd4ba3c3df572f14097351af80e'],
     }),
     ('ase', version, {
-        'checksums': ['374cf8ca9fe588f05d6e856da3c9c17ef262dc968027b231d449334140c962c2'],
+        'checksums': ['a071a355775b0a8062d23e9266e9d811b19d9f6d9ec5215e8032f7d93dc65075'],
     }),
     ('ase-ext', '20.9.0', {
         'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],

@github-actions github-actions Bot added change and removed update labels Aug 29, 2025
@Thyre Thyre added the 2025b issues & PRs related to 2025b common toolchains label Aug 29, 2025
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Crivella commented Aug 29, 2025

Should we close this considering the discussion in

?

@Crivella Crivella changed the title {chem}[gfbf/2025b] ASE v3.26.0 {chem}[gfbf/2025b] ASE replace v3.25.0 with v3.26.0 in toolcahin 2025b Aug 29, 2025
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schiotz commented Aug 29, 2025

No, in the contrary. It is not too late to change the version in 2025b as nothing yet depends on it. I would very much prefer if it is changed.

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Crivella commented Aug 29, 2025

A right sorry missed the 2025a <-> 2025b

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Crivella commented Aug 29, 2025

@boegelbot please test @ jsc-zen3

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boegelbot commented Aug 29, 2025

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

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23758 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23758 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 7795

Test results coming soon (I hope)...

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- notification for comment with ID 3237166589 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).

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boegelbot commented Aug 29, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c2.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/dcf227c63d8338475d144e2d19984d75 for a full test report.

Crivella
Crivella approved these changes Aug 29, 2025
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LGTM

can't see any merged/open PR making use of ASE in this toolchain yet.
Also this EC was not part of a versioned release yet

@Crivella Crivella added this to the next release (5.1.2) milestone Aug 29, 2025
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Crivella commented Aug 29, 2025

Going in, thanks @schiotz!

@Crivella Crivella merged commit f000c1c into easybuilders:develop Aug 29, 2025
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@boegel boegel changed the title {chem}[gfbf/2025b] ASE replace v3.25.0 with v3.26.0 in toolcahin 2025b replace ASE v3.25.0 with v3.26.0 for 2025b generation of easyconfigs Sep 26, 2025
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