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| -rw-r--r-- | var/spack/repos/builtin/packages/py-meldmd/package.py | 28 |
1 files changed, 28 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/py-meldmd/package.py b/var/spack/repos/builtin/packages/py-meldmd/package.py new file mode 100644 index 0000000000..2a9e235d3c --- /dev/null +++ b/var/spack/repos/builtin/packages/py-meldmd/package.py @@ -0,0 +1,28 @@ +# 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 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')) |