{chem}[foss/2023a] GPAW v25.1.0 w/ ASE 3.24.0

[schiotz]

(created using eb --new-pr)

[github-actions]

Updated software GPAW-25.1.0-foss-2023a-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-2023a-ASE-3.24.0.eb
index 9b8721280c..d0d89bbeea 100644
--- a/easybuild/easyconfigs/g/GPAW/GPAW-24.6.0-foss-2024a.eb
+++ b/easybuild/easyconfigs/g/GPAW/GPAW-25.1.0-foss-2023a-ASE-3.24.0.eb
@@ -1,14 +1,16 @@
 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)
  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': '2024a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 toolchainopts = {'usempi': True, 'openmp': False}
 
 source_urls = [PYPI_LOWER_SOURCE]
@@ -17,21 +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', '3.12.3'),
-    ('Python-bundle-PyPI', '2024.06'),
-    ('SciPy-bundle', '2024.05'),
-    ('ASE', '3.23.0'),
+    ('Python', '3.11.3'),
+    ('Python-bundle-PyPI', '2023.06'),
+    ('SciPy-bundle', '2023.07'),
+    ('ASE', _aseversion),
     ('libxc', '6.2.2'),
     ('libvdwxc', '0.4.0'),
-    ('ELPA', '2024.05.001'),
-    ('PyYAML', '6.0.2'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('ELPA', '2023.05.001'),
+    ('PyYAML', '6.0'),
+    ('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-2023a-ASE-3.24.0.eb
index dc4091af2d..d0d89bbeea 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-2023a-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': '2023a'}
 toolchainopts = {'usempi': True, 'openmp': False}
 
 source_urls = [PYPI_LOWER_SOURCE]
@@ -19,7 +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'},
 ]
@@ -30,12 +30,13 @@ dependencies = [
     ('SciPy-bundle', '2023.07'),
     ('ASE', _aseversion),
     ('libxc', '6.2.2'),
+    ('libvdwxc', '0.4.0'),
     ('ELPA', '2023.05.001'),
     ('PyYAML', '6.0'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('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-2023a-ASE-3.24.0.eb
index 62db4b6944..d0d89bbeea 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-2023a-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/'
@@ -19,7 +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'},
 ]
@@ -33,7 +33,7 @@ dependencies = [
     ('libvdwxc', '0.4.0'),
     ('ELPA', '2023.05.001'),
     ('PyYAML', '6.0'),
-    ('GPAW-setups', '24.1.0', '', SYSTEM),
+    ('GPAW-setups', '24.11.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'