easyblock = 'PythonPackage'

name = 'DynaPhoPy'
version = '1.15'
versionsuffix = '-Python-%(local_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%(local_pyshortver)s/site-packages/dynaphopy'],
}

#sanity_check_commands = [('python', '-c "import dynaphopy; assert(dynaphopy.__version__ == \'%(version)s\')"')]

moduleclass = 'phys'
