mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-10 17:02:11 +01:00
52 lines
1.5 KiB
Plaintext
52 lines
1.5 KiB
Plaintext
# IT4Innovations
|
|
# LK 2023
|
|
|
|
easyblock = "PythonPackage"
|
|
|
|
name = 'GPAW'
|
|
version = '23.9.1'
|
|
|
|
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': '2022a'}
|
|
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-23.9.1.tar.gz': '19a24840b876003528864b7a0b38fc0d456800b83b8666b1f724273660745b47'},
|
|
{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
|
|
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
|
|
]
|
|
|
|
dependencies = [
|
|
('Python', '3.10.4'),
|
|
('SciPy-bundle', '2022.05'),
|
|
('ASE', '3.22.1'),
|
|
('libxc', '5.2.3'),
|
|
('ELPA', '2021.11.001'),
|
|
('PyYAML', '6.0'),
|
|
('GPAW-setups', '0.9.20000', '', 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'
|