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

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'))