# IT4Innovations 2021
# JK

easyblock = 'PythonPackage'

name = 'phonopy'
version = '2.11.0'
versionsuffix = '-Python-%(pyver)s'

homepage = 'https://atztogo.github.io/phonopy/'
description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""

toolchain = {'name': 'intel', 'version': '2020a'}

sources = [SOURCE_TAR_GZ]

dependencies = [
    ('Python', '3.8.2'),
    ('SciPy-bundle', '2020.03', versionsuffix),  # for numpy
    ('matplotlib', '3.2.1', versionsuffix),
    ('PyYAML', '5.3.1', '-GCCcore-10.2.0', True),
    ('h5py', '2.10.0', versionsuffix),
    ('spglib-python', '1.16.0', versionsuffix),
]

# required because we're building a Python package using Intel compilers on top of Python built with GCC
check_ldshared = True

download_dep_fail = True
use_pip = True

sanity_check_paths = {
    'files': ['bin/phonopy'],
    'dirs': ['lib/python%(pyshortver)s/site-packages'],
}

sanity_check_commands = ["phonopy --help"]

sanity_pip_check = True

# EasyBuilders to maji jako lib, ale ma to byt chem
moduleclass = 'chem'