# IT4Innovations 
# LK 2021

name = 'Siesta'
version = '4.1-b4'

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}

local_vl = version.split('-')
sources = [SOURCELOWER_TAR_GZ]
source_urls = ['https://launchpad.net/siesta/%s/%%(version)s/+download' % local_vl[0]]
checksums = ['19fa19a23adefb9741a436c6b5dbbdc0f57fb66876883f8f9f6695dfe7574fe3']

dependencies = [('netCDF-Fortran', '4.5.3')]

#runtest = 'check'

parallel = 24

moduleclass = 'phys'
