From 8606834dd1e605c5df8e027e076bf30b95dfc447 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Fri, 12 Jul 2024 07:19:06 +0200
Subject: [PATCH] new file:
g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb
---
g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb | 54 ++++++++++++++++++++
1 file changed, 54 insertions(+)
create mode 100644 g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb
diff --git a/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb b/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb
new file mode 100644
index 00000000..759a7b23
--- /dev/null
+++ b/g/GPAW/GPAW-24.6.0-intel-2023a-ASE-3.23.0.eb
@@ -0,0 +1,54 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = "PythonPackage"
+
+name = 'GPAW'
+version = '24.6.0'
+_aseversion = '3.23.0'
+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': 'intel', 'version': '2023a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+ ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
+]
+checksums = [
+ {'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
+ {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
+ '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
+]
+
+dependencies = [
+ ('Python', '3.11.3'),
+ ('Python-bundle-PyPI', '2023.06'),
+ ('SciPy-bundle', '2023.07'),
+ ('ASE', _aseversion),
+ ('libxc', '6.2.2'),
+ ('ELPA', '2023.05.001'),
+ ('PyYAML', '6.0'),
+ ('GPAW-setups', '24.1.0', '', SYSTEM),
+]
+
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+preinstallopts = prebuildopts
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+sanity_check_paths = {
+ 'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
+ '-runscript', '-setup', '-upfplot']],
+ 'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+moduleclass = 'chem'