mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
38 lines
1.3 KiB
Plaintext
38 lines
1.3 KiB
Plaintext
# IT4Innovations 2021
|
|
# LK
|
|
|
|
name = 'BerkeleyGW'
|
|
version = '2.1.0'
|
|
versionsuffix = '-Python-%(pyver)s'
|
|
|
|
homepage = 'https://www.berkeleygw.org'
|
|
description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
|
|
properties and the optical responses of a large variety of materials from bulk periodic crystals to
|
|
nanostructures such as slabs, wires and molecules."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020b'}
|
|
toolchainopts = {'usempi': True, 'openmp': True, 'precise': True}
|
|
|
|
source_urls = ['https://berkeley.box.com/shared/static/']
|
|
sources = [{'download_filename': 'ze3azi5vlyw7hpwvl9i5f82kaiid6g0x.gz', 'filename': SOURCE_TAR_GZ}]
|
|
patches = [
|
|
'BerkeleyGW-2.1.0_missing_file.patch',
|
|
'BerkeleyGW-2.1.0_tests.patch',
|
|
]
|
|
checksums = [
|
|
'31f3b643dd937350c3866338321d675d4a1b1f54c730b43ad74ae67e75a9e6f2', # BerkeleyGW-2.1.0.tar.gz
|
|
'3689262976b873d65ffce4c89a5dc8ef5731914a5b71eadacba244750fc6b7ae', # BerkeleyGW-2.1.0_missing_file.patch
|
|
'340bb854ae78cf5a1ce7b277f1c16dc3140ef9dbc39715082097b632858ef633', # BerkeleyGW-2.1.0_tests.patch
|
|
]
|
|
|
|
dependencies = [
|
|
('ELPA', '2019.11.001'),
|
|
('Python', '3.8.6'),
|
|
('h5py', '2.10.0', versionsuffix),
|
|
]
|
|
|
|
# two tests failing (Si-EPM_subspace_cplx) with the intel toolchain, a few more if on skylake
|
|
runtest = False
|
|
|
|
moduleclass = 'phys'
|