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| author | Jen Herting <jen@herting.cc> | 2022-01-18 22:17:24 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2022-01-18 20:17:24 -0700 |
| commit | 97376f46949ba955c4c2b0c418184a8952248e21 (patch) | |
| tree | f950162adb5b6b1b4e2b20e6312102cfcc663590 /var | |
| parent | 10a0ce8c49c976ce5a5a0b18688802844422a1c2 (diff) | |
| download | spack-97376f46949ba955c4c2b0c418184a8952248e21.tar.gz spack-97376f46949ba955c4c2b0c418184a8952248e21.tar.bz2 spack-97376f46949ba955c4c2b0c418184a8952248e21.tar.xz spack-97376f46949ba955c4c2b0c418184a8952248e21.zip | |
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
Diffstat (limited to 'var')
| -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')) |