mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-10 17:02:11 +01:00
1516682ddf
new file: b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb modified: g/grace/grace-5.1.25-gompi-2022a.eb new file: n/netCDF/netCDF-4.9.0-iimpi-2022a.eb new file: p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb new file: v/VTK/VTK-9.2.2-intel-2022a.eb
60 lines
1.6 KiB
Plaintext
60 lines
1.6 KiB
Plaintext
# IT4Innovations 2022
|
|
# JK
|
|
|
|
easyblock = "PythonBundle"
|
|
name = 'BoltzTraP2'
|
|
version = '22.6.1'
|
|
|
|
homepage = 'https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap2'
|
|
docurls = 'https://boltztrap2y.readthedocs.io/en/latest/BoltzTraP2.html'
|
|
description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
|
|
interpolation algorithm for electronic bands that formed the base of the original
|
|
and widely used BoltzTraP code."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2022a'}
|
|
|
|
dependencies = [
|
|
('Python', '3.10.4'),
|
|
('SciPy-bundle', '2022.05'),
|
|
('matplotlib', '3.5.2'),
|
|
('spglib-python', '2.0.0'),
|
|
('ASE', '3.22.1'),
|
|
('netCDF', '4.9.0'),
|
|
('HDF5', '1.12.2'), # for netCDF Python library
|
|
('FFTW', '3.3.10'),
|
|
('pyFFTW', '0.13.0'),
|
|
('VTK', '9.2.2'),
|
|
]
|
|
|
|
builddependencies = [
|
|
('CMake', '3.23.1'),
|
|
]
|
|
|
|
use_pip = True
|
|
sanity_pip_check = True
|
|
exts_default_options = {'source_urls': [PYPI_SOURCE]}
|
|
exts_list = [
|
|
# netCDF4 time manipulation dependency
|
|
('cftime', '1.6.2', {
|
|
'checksums': ['8614c00fb8a5046de304fdd86dbd224f99408185d7b245ac6628d0276596e6d2'],
|
|
}),
|
|
('netCDF4', '1.6.1', {
|
|
'checksums': ['ba8dc5d65293a99f1afb8c2acf588d903fdfdc1963a62545b677fa2734262a78'],
|
|
}),
|
|
(name, version, {
|
|
'checksums': ['cc4291b0d8393fe28a402781e3d4e28925d19aeb2faf5cf0b2c1e1a6965d91f0'],
|
|
}),
|
|
]
|
|
|
|
# checks boltztrap2,netcdf4 instead of BoltzTraP2,netCDF4
|
|
skipsteps = ['sanitycheck']
|
|
|
|
# run manually
|
|
sanity_check_commands = [
|
|
'btp2 interpolate -h',
|
|
'python -c "import netCDF4',
|
|
'python -c "import BoltzTraP2"',
|
|
]
|
|
|
|
moduleclass = 'python'
|