# IT4Innovations
# LK 2024

easyblock = 'CMakeMake'

name = 'Siesta'
version = '5.0.0-beta1'

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."""

toolchain = {'name': 'foss', 'version': '2023b'}
toolchainopts = {'usempi': True, 'precise': True}

#https://gitlab.com/siesta-project/siesta/-/archive/5.0.0-beta1/siesta-5.0.0-beta1.tar.gz
source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['de7527b917cd0179d66aada681276a6656a035c9a737d8ba519cdc11f1f4a487']

dependencies = [
    ('netCDF-Fortran', '4.6.1'),
    ('METIS', '5.1.0'),
    ('ELPA', '2023.11.001'),
    ('CMake', '3.27.6'),
    ('libreadline', '8.2'),
]

# transiesta is now siesta --electrode
# nebreakujeme user habit a existujici skripty
#with_transiesta = True

# runtest = 'check'

moduleclass = 'phys'
