mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-16 03:38:05 +01:00
38 lines
1.3 KiB
Plaintext
38 lines
1.3 KiB
Plaintext
easyblock = 'PythonPackage'
|
|
|
|
name = 'DynaPhoPy'
|
|
version = '1.15'
|
|
versionsuffix = '-intel-2017a-Python-%(pyver)s-base'
|
|
|
|
homepage = 'https://github.com/abelcarreras/DynaPhoPy'
|
|
description = """Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using
|
|
the normal-mode-delocal_composition technique. These properties include the phonon frequency shifts and linewidths, as well
|
|
as the renormalized force constanst and thermal properties by using quasiparticle theory. This code includes
|
|
interfaces for MD outputs from VASP and LAMMPS .PHONOPY code is used to obtain harmonic phonon modes."""
|
|
|
|
toolchain = SYSTEM
|
|
|
|
source_urls = ['https://github.com/abelcarreras/DynaPhoPy/archive/']
|
|
sources = ['%(version)s.tar.gz']
|
|
|
|
dependencies = [
|
|
('Python', '2.7.13', '-base', True),
|
|
('phonopy', '1.11.12.5', '-Python-2.7.13-base', True),
|
|
('numpy', '1.13.0', '-Python-2.7.13-base', True),
|
|
('scipy', '0.19.1', '-Python-2.7.13-base', True),
|
|
('matplotlib', '2.0.2', '-Python-2.7.13-base', True),
|
|
('seekpath', '1.5.0', '-Python-2.7.13-base', True),
|
|
('PyYAML', '3.12', '-Python-2.7.13-base', True),
|
|
('intel', '2017a'),
|
|
]
|
|
|
|
use_pip = True
|
|
unpack_sources = False
|
|
|
|
sanity_check_paths = {
|
|
'files': [],
|
|
'dirs': ['lib/python%(pyshortver)s/site-packages/dynaphopy'],
|
|
}
|
|
|
|
moduleclass = 'phys'
|