# Authors:: Ward Poelmans <wpoely86@gmail.com>

name = "CHARMM"
version = "37b2"
versionsuffix = "-mt"

homepage = "http://www.charmm.org"
description = """CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a versatile
and widely used molecular simulation program with broad application to many-particle systems."""

toolchain = {'name': 'ictce', 'version': '5.5.0'}
toolchainopts = {'optarch': True, 'usempi': False}

sources = ["c%(version)s.tar.gz"]

patches = [
    "qmmm-pme-%(version)s.patch",
    "use-xhost-%(version)s.patch",
    "main-case-fix-%(version)s.patch",
]

# MKL activated automatically when the MKL is found, same for g09
build_options = "FULL COLFFT PIPF"

# Choose from: huge, xxlarge, xlarge, large, medium (the default), small, xsmall, reduce
system_size = "medium"

moduleclass = 'chem'
