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Add pyedr and panedr (#35576)

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* add pyedr

* black

* add panedr

* Update var/spack/repos/builtin/packages/py-pyedr/package.py

* Update var/spack/repos/builtin/packages/py-panedr/package.py

* Update var/spack/repos/builtin/packages/py-pyedr/package.py

* Update var/spack/repos/builtin/packages/py-pyedr/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/py-pyedr/package.py

* Update var/spack/repos/builtin/packages/py-panedr/package.py

---------

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
This commit is contained in:
Rocco Meli 2023-02-21 16:55:19 +01:00 committed by GitHub
parent 9110f5dfb6
commit 1636c89aba
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# Copyright 2013-2023 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.package import *
class PyPanedr(PythonPackage):
"""Panedr uses the Pyedr library to read a Gromacs EDR binary energy XDR file and returns
its contents as a pandas dataframe"""
homepage = "https://github.com/MDAnalysis/panedr"
pypi = "panedr/panedr-0.7.1.tar.gz"
maintainers("RMeli")
version("0.7.1", sha256="64c74863f72d51729ac5cb1e2dbb18747f7137588990c308ef8ca120fbf2ddd4")
# PyEDR is released together with PanEDR, therefore versions should match
depends_on("py-pyedr@0.7.1", type=("build", "run"), when="@0.7.1")
depends_on("py-pandas", type=("build", "run"))
depends_on("py-pbr", type=("build", "run"))
depends_on("py-setuptools", type="build")

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var/spack/repos/builtin/packages/py-pyedr/package.py Normal file
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# Copyright 2013-2023 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.package import *
class PyPyedr(PythonPackage):
"""Pyedr provides a means of reading a Gromacs EDR binary XDR file and return
its contents as a dictionary of NumPy arrays"""
homepage = "https://github.com/MDAnalysis/panedr"
pypi = "pyedr/pyedr-0.7.1.tar.gz"
maintainers("RMeli")
version("0.7.1", sha256="ad7ccdeb739399acd11a25f2d2413ebb46a54223059a2b902ac604d29fabd767")
depends_on("python@3.6:", type=("build", "run"))
# Minimal NumPy version only specified in requirements.txt
depends_on("py-numpy@1.19.0:", type=("build", "run"))
depends_on("py-pbr", type=("build", "run"))
depends_on("py-tqdm", type=("build", "run"))
depends_on("py-setuptools", type="build")