# IT4Innovations 2022
# JK

easyblock = "PythonBundle"
name = 'BoltzTraP2'
version = '20.7.1'
versionsuffix = '-Python-%(pyver)s'

homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
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': '2020b'}

dependencies = [
    ('Python', '3.8.6'),
    ('SciPy-bundle', '2020.03', versionsuffix),
    ('matplotlib', '3.3.3'),
    ('spglib-python', '1.16.0'),
    ('ASE', '3.21.1'),
    ('netCDF', '4.7.4'),
    ('FFTW', '3.3.8', '', True),
    ('VTK', '9.1.0', versionsuffix),
]

builddependencies = [
    ('CMake', '3.18.4')
]

options = {'modulename': 'BoltzTraP2'}

use_pip = True
exts_default_options = {'source_urls': [PYPI_SOURCE]}
exts_list = [
    ('pyFFTW', '0.13.0'),
    ('BoltzTraP2', '20.7.1'),
]

#skipsteps = ['sanitycheck']

moduleclass = 'python'
