From 0b8fbeb155b180976d0be9a7889c79a253175712 Mon Sep 17 00:00:00 2001 From: Jakob Schiotz Date: Thu, 14 Mar 2024 15:17:20 +0100 Subject: [PATCH 1/2] New setups for GPAW. --- .../g/GPAW-setups/GPAW-setups-24.1.0.eb | 27 +++++++++++++++++++ .../g/GPAW/GPAW-24.1.0-foss-2023a.eb | 2 +- .../g/GPAW/GPAW-24.1.0-intel-2023a.eb | 2 +- 3 files changed, 29 insertions(+), 2 deletions(-) create mode 100644 easybuild/easyconfigs/g/GPAW-setups/GPAW-setups-24.1.0.eb 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 new file mode 100644 index 00000000000..5736c4abcec --- /dev/null +++ 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-24.1.0-foss-2023a.eb b/easybuild/easyconfigs/g/GPAW/GPAW-24.1.0-foss-2023a.eb index 9c555311a5b..f8e05080924 100644 --- 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 index 70ef81625bd..b71f0cbdd6e 100644 --- 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' From 8b035c34516e18c59f9b7249dbb932b61e877c90 Mon Sep 17 00:00:00 2001 From: Jakob Schiotz Date: Thu, 14 Mar 2024 15:41:11 +0100 Subject: [PATCH 2/2] ALso update GPAW-23.9.1-foss-2023a.eb to keep version consistence required by test suite. --- easybuild/easyconfigs/g/GPAW/GPAW-23.9.1-foss-2023a.eb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 index 25eca6c86b9..60828cc4f31 100644 --- 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'