# IT4Innovations 
#LK 2021

name = 'Siesta'
_release = 'MaX-1.2.0'
version = '4.1-%s' % _release

homepage = 'http://departments.icmab.es/leem/siesta'
description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
 structure calculations and ab initio molecular dynamics simulations of molecules and solids."""

# AMD/intel cpu
toolchain = {'name': 'intel', 'version': '2020b'}
#toolchainopts = {'usempi': True}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
  toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
else:
  toolchainopts = {'usempi': True}

source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/MaX-1.2.0/']
sources = [SOURCELOWER_TAR_GZ]

dependencies = [
    ('ELSI', '2.5.0'),
    ('libGridXC', '0.8.5'),
    ('libPSML', '1.1.8'),
    ('netCDF-Fortran', '4.5.3'),
    ('xmlf90', '1.5.4'),
]

parallel=24

moduleclass = 'phys'
