From 97376f46949ba955c4c2b0c418184a8952248e21 Mon Sep 17 00:00:00 2001
From: Jen Herting <jen@herting.cc>
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
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'))
--
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