{chem}[foss/2024a] GPAW v25.1.0 w/ ASE 3.24.0

[schiotz]

(created using eb --new-pr)

[github-actions]

Updated software GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb

Diff against GPAW-24.6.0-foss-2024a.eb

easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2024a.eb

diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2024a.eb b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
index 9b8721280c..918cb4b67c 100644
--- a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2024a.eb
+++ b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
@@ -1,7 +1,9 @@
 easyblock = "PythonPackage"
 
 name = 'GPAW'
-version = '24.6.0'
+version = '25.1.0'
+_aseversion = '3.24.0'
+versionsuffix = '-ASE-' + _aseversion
 
 homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
 description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
@@ -17,7 +19,7 @@ patches = [
     ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
 ]
 checksums = [
-    {'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
+    {'gpaw-25.1.0.tar.gz': '80236e779784df3317e7da395dc59ea403bc0213bb3a68d02c17957162e972ea'},
     {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
      '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
 ]
@@ -26,12 +28,12 @@ dependencies = [
     ('Python', '3.12.3'),
     ('Python-bundle-PyPI', '2024.06'),
     ('SciPy-bundle', '2024.05'),
-    ('ASE', '3.23.0'),
+    ('ASE', _aseversion),
     ('libxc', '6.2.2'),
     ('libvdwxc', '0.4.0'),
     ('ELPA', '2024.05.001'),
     ('PyYAML', '6.0.2'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('GPAW-setups', '24.11.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'

Diff against GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb

easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb

diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
index dc4091af2d..918cb4b67c 100644
--- a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb
+++ b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
@@ -1,8 +1,8 @@
 easyblock = "PythonPackage"
 
 name = 'GPAW'
-version = '24.6.0'
-_aseversion = '3.23.0'
+version = '25.1.0'
+_aseversion = '3.24.0'
 versionsuffix = '-ASE-' + _aseversion
 
 homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
@@ -10,7 +10,7 @@ description = """GPAW is a density-functional theory (DFT) Python code based on
  method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
  atom-centered basis-functions."""
 
-toolchain = {'name': 'intel', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': True, 'openmp': False}
 
 source_urls = [PYPI_LOWER_SOURCE]
@@ -19,23 +19,24 @@ patches = [
     ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
 ]
 checksums = [
-    {'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
+    {'gpaw-25.1.0.tar.gz': '80236e779784df3317e7da395dc59ea403bc0213bb3a68d02c17957162e972ea'},
     {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
      '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('Python-bundle-PyPI', '2023.06'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.12.3'),
+    ('Python-bundle-PyPI', '2024.06'),
+    ('SciPy-bundle', '2024.05'),
     ('ASE', _aseversion),
     ('libxc', '6.2.2'),
-    ('ELPA', '2023.05.001'),
-    ('PyYAML', '6.0'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('libvdwxc', '0.4.0'),
+    ('ELPA', '2024.05.001'),
+    ('PyYAML', '6.0.2'),
+    ('GPAW-setups', '24.11.0', '', SYSTEM),
 ]
 
-prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'
 preinstallopts = prebuildopts
 
 download_dep_fail = True

Diff against GPAW-24.6.0-foss-2023a-ASE-3.23.0.eb

easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2023a-ASE-3.23.0.eb

diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2023a-ASE-3.23.0.eb b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
index 62db4b6944..918cb4b67c 100644
--- a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2023a-ASE-3.23.0.eb
+++ b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2024a-ASE-3.24.0.eb
@@ -1,8 +1,8 @@
 easyblock = "PythonPackage"
 
 name = 'GPAW'
-version = '24.6.0'
-_aseversion = '3.23.0'
+version = '25.1.0'
+_aseversion = '3.24.0'
 versionsuffix = '-ASE-' + _aseversion
 
 homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
@@ -10,7 +10,7 @@ description = """GPAW is a density-functional theory (DFT) Python code based on
  method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
  atom-centered basis-functions."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 toolchainopts = {'usempi': True, 'openmp': False}
 
 source_urls = [PYPI_LOWER_SOURCE]
@@ -19,21 +19,21 @@ patches = [
     ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
 ]
 checksums = [
-    {'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
+    {'gpaw-25.1.0.tar.gz': '80236e779784df3317e7da395dc59ea403bc0213bb3a68d02c17957162e972ea'},
     {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
      '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('Python-bundle-PyPI', '2023.06'),
-    ('SciPy-bundle', '2023.07'),
+    ('Python', '3.12.3'),
+    ('Python-bundle-PyPI', '2024.06'),
+    ('SciPy-bundle', '2024.05'),
     ('ASE', _aseversion),
     ('libxc', '6.2.2'),
     ('libvdwxc', '0.4.0'),
-    ('ELPA', '2023.05.001'),
-    ('PyYAML', '6.0'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('ELPA', '2024.05.001'),
+    ('PyYAML', '6.0.2'),
+    ('GPAW-setups', '24.11.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'

[schiotz]

GPAW is two packages, the code (GPAW) and the PAW setup data files (GPAW-setups). It is done this way so users can easily switch to another GPAW-setups package if they need to - newer or older depending on the scientific project they are running.

However, we recently updated the setups, and released a new package which also includes setups for Lanthanides. It would be borderline evil to release the newest GPAW with easybuild packages using the now outdated packages. But this causes the test suite to fail, as two different packages in the same toolchain depends on different versions of the same package. Normally very reasonable, but in this case all involved packages are GPAW packages, and not more than one can be loaded at the same time.

Is there some way to overrule the automatic test?

This also affects #22139 and #22138.