# IT4Innovations
# LK 2024

easyblock = 'Binary'

name = 'xtb4stda'
version = '1.0'

homepage = 'https://github.com/grimme-lab/xtb4stda'
description = """Program to calculate the ground state with sTDA-xTB to be used in further stda calculations"""

toolchain = SYSTEM

source_urls = ['https://github.com/grimme-lab/stda/releases/download/v1.6.3/']
sources = ['%(name)s']
checksums = ['aa5ba03321607dccc0bd01196876a16c5825100672c0acc0ac06631eb40b7d8e']

dependencies = [
    ('stda', '1.6.3')
]

install_cmd = 'mkdir %(installdir)s/bin && '
install_cmd += 'mv %(name)s %(installdir)s/bin/%(name)s '

sanity_check_paths = {
    'files': ['bin/xtb4stda'],
    'dirs': [],
}

moduleclass = 'chem'