#
# modified by Stephane Thiell (Stanford University) for Amber v14
#
# author: Benjamin P. Roberts (University of Auckland)
#
# based on work by Marios Constantinou (University of Cyprus)
#
easyblock = 'ConfigureMake'

name = 'AmberTools'
version = '14'

homepage = 'http://ambermd.org/amber.html'
description = """Amber (originally Assisted Model Building with Energy
 Refinement) is software for performing molecular dynamics and structure
 prediction."""

toolchain = {'name': 'intel', 'version': '2016a'}
toolchainopts = {'openmp': False, 'usempi': True}

local_ambertools_ver = '15'
sources = [
    #    'Amber%(version)s.tar.bz2',
    'AmberTools%s.tar.bz2' % local_ambertools_ver,
]

configopts = '--no-updates'

# patches = [
#    'Amber-%(version)s_fix-hardcoding.patch',
#    'AmberTools-%s_fix-mdgx-print-bug.patch' % local_ambertools_ver,
#]

dependencies = [
    #    ('CUDA', '7.5.18', '', True),
    #    ('netCDF', '4.4.0'),
    #    ('netCDF-Fortran', '4.4.4'),
    ('Python', '2.7.11'),
]

local_patchlevels = (13, 13)
local_patchruns = 1

versionsuffix = '-Python-2.7.11)'

moduleclass = 'chem'
