name = 'GAMESS-US'
version = '20130501-R1'

homepage = 'http://www.msg.chem.iastate.edu/gamess/index.html'
description = """ The General Atomic and Molecular Electronic Structure System (GAMESS)
 is a general ab initio quantum chemistry package. """

toolchain = {'name': 'goolf', 'version': '1.5.14-no-OFED'}
toolchainopts = {'usempi': True}

# manually download via http://www.msg.chem.iastate.edu/gamess/download.html (requires registration)
# rename gamess-current.tar.gz by changing 'current' to the proper version
sources = ['gamess-%(version)s.tar.gz']
checksums = ['977a01a8958238c67b707f125999fcec']

patches = [
    'GAMESS-US_rungms-slurm.patch',
    'GAMESS-US-%(version)s_recent-gcc.patch',
    'GAMESS-US-%(version)s_openblas.patch',
]

# increase these numbers if your system is bigger in terms of cores-per-node or number of nodes
# it's OK if these values are larger than what your system provides
maxcpus = '1000'
maxnodes = '100000'

# disable running of tests, since rungms needs patching in order to support running on top of OpenMPI
runtest = False

moduleclass = 'chem'
