Merge pull request easybuilders#20117 from schiotz/20240314151716_new…

…_pr_GPAW-setups2410 New setups for GPAW.
sara-nl · Mar 20, 2024 · 352a069 · 352a069
2 parents c436ab4 + 8b035c3
commit 352a069
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Showing 4 changed files with 30 additions and 3 deletions.
diff --git a/easybuild/easyconfigs/g/GPAW-setups/GPAW-setups-24.1.0.eb b/easybuild/easyconfigs/g/GPAW-setups/GPAW-setups-24.1.0.eb
@@ -0,0 +1,27 @@
+easyblock = 'Tarball'
+
+name = 'GPAW-setups'
+version = '24.1.0'
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """PAW setups for the GPAW Density Functional Theory package.  
+Users can install setups manually using 'gpaw install-data' or use setups from this package.  
+The versions of GPAW and GPAW-setups can be intermixed.
+
+Compared to version 0.9.20000, version 24.1.0 contains an new improved Cr setup with 14 electrons, 
+which can be manually selected.  Otherwise no changes are made, so no results will change.
+"""
+
+toolchain = SYSTEM
+source_urls = ['https://wiki.fysik.dtu.dk/gpaw-files/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['314d43168f7b57a2d942855d3d5ad21da9ef74e772d37343d416305113a95c23']
+
+modextrapaths = {'GPAW_SETUP_PATH': ''}
+
+moduleclass = 'chem'
+
+sanity_check_paths = {
+    'files': ['H.LDA.gz'],
+    'dirs': []
+}
diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-23.9.1-foss-2023a.eb b/easybuild/easyconfigs/g/GPAW/GPAW-23.9.1-foss-2023a.eb
@@ -31,7 +31,7 @@ dependencies = [
     ('libvdwxc', '0.4.0'),
     ('ELPA', '2023.05.001'),
     ('PyYAML', '6.0'),
-    ('GPAW-setups', '0.9.20000', '', SYSTEM),
+    ('GPAW-setups', '24.1.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'

diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-24.1.0-foss-2023a.eb b/easybuild/easyconfigs/g/GPAW/GPAW-24.1.0-foss-2023a.eb
@@ -31,7 +31,7 @@ dependencies = [
     ('libvdwxc', '0.4.0'),
     ('ELPA', '2023.05.001'),
     ('PyYAML', '6.0'),
-    ('GPAW-setups', '0.9.20000', '', SYSTEM),
+    ('GPAW-setups', '24.1.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_foss.py'

diff --git a/easybuild/easyconfigs/g/GPAW/GPAW-24.1.0-intel-2023a.eb b/easybuild/easyconfigs/g/GPAW/GPAW-24.1.0-intel-2023a.eb
@@ -30,7 +30,7 @@ dependencies = [
     ('libxc', '6.2.2'),
     ('ELPA', '2023.05.001'),
     ('PyYAML', '6.0'),
-    ('GPAW-setups', '0.9.20000', '', SYSTEM),
+    ('GPAW-setups', '24.1.0', '', SYSTEM),
 ]
 
 prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'