# IT4Innovations 2022
# JK

name = 'ORCA'
version = '5.0.3'

homepage = 'https://orcaforum.kofo.mpg.de'
description = """
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
chemistry with specific emphasis on spectroscopic properties of open-shell
molecules. It features a wide variety of standard quantum chemical methods
ranging from semiempirical methods to DFT to single- and multireference
correlated ab initio methods. It can also treat environmental and relativistic
effects."""

toolchain = {'name': 'gompi', 'version': '2021b'}

# Static build of ORCA: download from https://orcaforum.kofo.mpg.de
# OpenMPI is dynamically linked
sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_openmpi411_part%s.tar.xz' % (version.replace('.', '_'), p)
           for p in range(1, 4)]
checksums = [
    # orca_5_0_3_linux_x86-64_openmpi411_part1.tar.xz
    '66c34c9e32b89aa9aa0ffc8e68d8e470b420ecdd93b60a8730ea643151bd6dcd',
    # orca_5_0_3_linux_x86-64_openmpi411_part2.tar.xz
    '92984684b69d1fe6bb829a6c7747c0cb194e158c76ea543e8aeeff18a028ca0e',
    # orca_5_0_3_linux_x86-64_openmpi411_part3.tar.xz
    '7104596a9bd47f02ec19bb89671f1be97c742f50a0fa71f9b3ac7125e9066ca0',
]

# The 5.0.2-static tarballs have redundant top-level directory names names that
# need to be stripped away.
unpack_options = '--strip-components=1'

moduleclass = 'chem'
