# JK 2022
# to get the source code, clone
# https://github.com/QMCPACK/qmcpack.git
# and run the appropriate download and patch script from
# qmcpack/external_codes/quantum_espresso/
# CMake is necessary for the pw2qmcpack
#
# This test build is to check if w90 is natural part of CMake QE build
easyblock = 'CMakeMake'

name = 'QuantumESPRESSO'
version = '7.0'
versionsuffix = '-test'

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': '2020b'}

import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2'}
else:
   toolchainopts = {'usempi': True, 'openmp': True}

if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "

#source_urls = [
#    'https://github.com/dceresoli/qe-gipaw/archive/',
#    'https://github.com/wannier-developers/wannier90/archive/'
#]
sources = [
    'qe-%(version)s-forQMCPACK.tar.gz',
#    {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
#    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
]
checksums = [
    '7d0acd3f4da673de2b8de868ad641fe7feeb9d541ebb923706142bb9205b9915',  # qe-%(version)s-forQMCPACK.tar.gz
#    '71b83c7ffaf98e111e2cb0b3fe6da0084c07f0f4f9e641046142924568e96802',  # qe-gipaw-%(version)s.tar.gz
#    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
]

patches = ['QuantumESPRESSO-intel-2020b-forQMCPACK-fix-UtilXlib-Makefile-tab.patch']

builddependencies = [
    ('git', '2.33.1', '-nodocs', ('GCCcore', '11.2.0')),
    ('CMake', '3.20.1'),
]

dependencies = [
    ('HDF5', '1.10.7'),
    ('ELPA', '2020.11.001'),
    ('libxc', '5.1.3'),
]

# explicitely enable pw2qmcpack
configopts = ' -DQE_ENABLE_PW2QMCPACK=ON '

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

# parallel build tends to fail
parallel = 1

moduleclass = 'chem'