# IT4Innovations
# LK 2022

name = 'NAMD'
version = '2.14'

homepage = 'https://www.ks.uiuc.edu/Research/namd/'
description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
 large biomolecular systems."""

toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}

source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/']
sources = ['NAMD_%(version)s_Source.tar.gz']
patches = ['NAMD-2.14-use_system_mremap_decl.patch']
checksums = [
    '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235',  # NAMD_2.14_Source.tar.gz
    'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2',  # NAMD-2.14-use_system_mremap_decl.patch
]

dependencies = [
    ('Tcl', '8.6.10'),
    ('FFTW', '3.3.8'),
]

# /bin/csh is required by 'config' script
osdependencies = ['tcsh']

# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try
charm_arch = 'mpi-linux-x86_64'
charm_extra_cxxflags = '-fpermissive'

moduleclass = 'chem'
