# IT4Innovations 2019

name = 'QuantumESPRESSO'
version = '6.4.1'

homepage = 'https://www.quantum-espresso.org'
description = """Quantum ESPRESSO  is an integrated suite of computer codes
 for electronic-structure calculations and materials modeling at the nanoscale.
 It is based on density-functional theory, plane waves, and pseudopotentials
  (both norm-conserving and ultrasoft).
"""

toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'usempi': True, 'openmp': True}

source_urls = [
    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
    'https://github.com/wannier-developers/wannier90/archive/'
]
sources = [
    'qe-%(version)s_release_pack.tgz',
    {'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'},
]
patches = [('backports-%(version)s.diff', 'qe-%(version)s')]
checksums = [
    'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a',  # qe-6.4.1_release_pack.tgz
    'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b',  # wannier90-3.0.0.tar.gz
    'f49c9c9300f25364275e6f38f39125769c2ff7d384bd1cf12e75c6d1ea88c554',  # backports-6.4.1.diff
]

dependencies = [
    ('HDF5', '1.10.5'),
    ('ELPA', '2018.11.001'),
    ('libxc', '4.3.4'),
]

# The third party packages should be installed separately and added as
# dependencies.  The exception is w90, which is force built
buildopts = 'all gwl xspectra couple epw w90'

# parallel build tends to fail
parallel = 1

moduleclass = 'chem'
