<commit_before># 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)

import platform
import sys
import os
from spack import *


class Namd(MakefilePackage):
    """NAMDis a parallel molecular dynamics code designed for
    high-performance simulation of large biomolecular systems."""

    homepage = "http://www.ks.uiuc.edu/Research/namd/"
    url      = "file://{0}/NAMD_2.12_Source.tar.gz".format(os.getcwd())

    version('2.12', '2<PASSWORD>09b1<PASSWORD>')

    variant('fftw', default='3', values=('none', '2', '3', 'mkl'),
            description='Enable the use of FFTW/FFTW3/MKL FFT')

    variant('interface', default='none', values=('none', 'tcl', 'python'),
            description='Enables TCL and/or python interface')

    depends_on('charmpp')

    depends_on('fftw@:2.99', when="fftw=2")
    depends_on('fftw@3:', when="fftw=3")
<commit_msg>NAMD package: add version 2.13 (#12616)<commit_after># 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)

import platform
import sys
import os
from spack import *


class Namd(MakefilePackage):
    """NAMDis a parallel molecular dynamics code designed for
    high-performance simulation of large biomolecular systems."""

    homepage = "http://www.ks.uiuc.edu/Research/namd/"
    url      = "file://{0}/NAMD_2.12_Source.tar.gz".format(os.getcwd())

    version('2.13', '9e3323ed856e36e34d5c17a7b0341e38')
    version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9')

    variant('fftw', default='3', values=('none', '2', '3', 'mkl'),
            description='Enable the use of FFTW/FFTW3/MKL FFT')

    variant('interface', default='none', values=('none', 'tcl', 'python'),
            description='Enables TCL and/or python interface')

    depends_on('charmpp')

    depends_on('fftw@:2.99', when="fftw=2")
    depends_on('fftw@3:', when="fftw=3")

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