# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)

from spack import *


class PyMdanalysis(PythonPackage):
    """MDAnalysis is a Python toolkit to analyze molecular dynamics
    trajectories generated by a wide range of popular simulation
    packages including DL_Poly, CHARMM, Amber, NAMD, LAMMPS, and
    Gromacs. (See the lists of supported trajectory formats and
    topology formats.)"""

    homepage = "http://www.mdanalysis.org"
    url      = "https://pypi.io/packages/source/M/MDAnalysis/MDAnalysis-0.15.0.tar.gz"

    version('0.15.0', '19e5a8e6c2bfe85f6209d1d7a36e4f20')

    variant('analysis', default=True, 
            description='Enable analysis packages: matplotlib, scipy, seaborn')
    variant('amber', default=False,
            description='Support AMBER netcdf format.')

    depends_on('python@2.7:')
    depends_on('py-setuptools', type='build')
    depends_on('py-cython@0.16:', type='build')
    depends_on('py-numpy@1.5.0:', type=('build', 'run'))
    depends_on('py-six@1.4.0:', type=('build', 'run'))
    depends_on('py-biopython@1.59:', type=('build', 'run'))
    depends_on('py-networkx@1.0:', type=('build', 'run'))
    depends_on('py-griddataformats@0.3.2:', type=('build', 'run'))

    depends_on('py-matplotlib', when='+analysis', type=('build', 'run'))
    depends_on('py-scipy', when='+analysis', type=('build', 'run'))
    depends_on('py-seaborn', when='+analysis', type=('build', 'run'))

    depends_on('py-netcdf4@1.0:', when='+amber', type=('build', 'run'))
    depends_on('hdf5', when='+amber', type=('run'))