From 97376f46949ba955c4c2b0c418184a8952248e21 Mon Sep 17 00:00:00 2001 From: Jen Herting Date: Tue, 18 Jan 2022 22:17:24 -0500 Subject: New package: py-meldmd (#28479) * [py-meldmd] created template * [py-meldmd] added dependencies * [py-meldmd] - added homepage - added description - removed fixmes * [py-meldmd] updated copyright --- .../repos/builtin/packages/py-meldmd/package.py | 28 ++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-meldmd/package.py (limited to 'var') 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')) -- cgit v1.2.3-60-g2f50