mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
747221f326
new file: b/BerkeleyGW/BerkeleyGW-2.1.0-intel-2020b-Python-3.8.6.eb new file: b/BerkeleyGW/BerkeleyGW-2.1.0_missing_file.patch new file: b/BerkeleyGW/BerkeleyGW-2.1.0_tests.patch new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/config.cmake-MANUAL-INSTALATION.patch new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-10.2.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2_fix-extras-syntax.patch new file: e/ELPA/ELPA-2019.11.001-intel-2020b.eb new file: h/HDF5/HDF5-1.10.6-iimpi-2020b.eb new file: h/h5py/h5py-2.10.0-intel-2020b-Python-3.8.6.eb new file: h/hypothesis/hypothesis-6.13.1-GCC-10.2.0.eb new file: i/impi/impi-2021.2.0-intel-compilers-2021.2.0.eb new file: i/intel-compilers/intel-compilers-2021.2.0.eb new file: n/Newton-X/Newton-X-2.2-B09-intel-2020b.eb new file: n/Newton-X/newton-x-2.2.patch new file: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb new file: p/pybind11/pybind11-2.4.3-GCC-10.2.0-Python-3.8.6.eb new file: p/pybind11/pybind11-2.6.0-GCC-10.2.0-Python-3.8.6.eb new file: s/Schrodinger/Schrodinger_2021-2_Linux-x86_64.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020b-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb
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'
|