path: root/var/spack/repos/builtin/packages/py-meldmd/package.py

# Copyright 2013-2022 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.package import *


class PyMeldmd(PythonPackage, CudaPackage):
    """MELD is a tool for inferring the structure of
    biomolecules from sparse, ambiguous, or noisy data."""

    homepage = "http://meldmd.org/"
    url = "https://github.com/maccallumlab/meld/archive/refs/tags/0.4.20.tar.gz"

    version("0.4.20", sha256="8c8d2b713f8dc0ecc137d19945b3957e12063c8dda569696e47c8820eeac6c92")

    depends_on("python@3.6:", type=("build", "run"))
    depends_on("py-setuptools", type="build")
    depends_on("amber")
    depends_on("openmm")
    depends_on("py-netcdf4", type=("build", "run"))
    depends_on("py-numpy", type=("build", "run"))
    depends_on("py-scipy", type=("build", "run"))
    depends_on("py-scikit-learn", type=("build", "run"))
    depends_on("py-parmed", type=("build", "run"))
    depends_on("py-tqdm", type=("build", "run"))
    depends_on("py-mpi4py", type=("build", "run"))