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| author | Rocco Meli <r.meli@bluemail.ch> | 2023-02-21 16:55:19 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-02-21 09:55:19 -0600 |
| commit | 1636c89aba1e32f069988a099d4aaa1b80313856 (patch) | |
| tree | 404aa2acf6ceb31af4eb941ed9f703df48f54b1f | |
| parent | 9110f5dfb6718cfa9eeb39e8bddc2c954d639505 (diff) | |
| download | spack-1636c89aba1e32f069988a099d4aaa1b80313856.tar.gz spack-1636c89aba1e32f069988a099d4aaa1b80313856.tar.bz2 spack-1636c89aba1e32f069988a099d4aaa1b80313856.tar.xz spack-1636c89aba1e32f069988a099d4aaa1b80313856.zip | |
Add pyedr and panedr (#35576)
* 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>
| -rw-r--r-- | var/spack/repos/builtin/packages/py-panedr/package.py | 26 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/py-pyedr/package.py | 27 |
2 files changed, 53 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/py-panedr/package.py b/var/spack/repos/builtin/packages/py-panedr/package.py new file mode 100644 index 0000000000..ceebb267c3 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-panedr/package.py @@ -0,0 +1,26 @@ +# 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") diff --git a/var/spack/repos/builtin/packages/py-pyedr/package.py b/var/spack/repos/builtin/packages/py-pyedr/package.py new file mode 100644 index 0000000000..c7efe5f859 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pyedr/package.py @@ -0,0 +1,27 @@ +# 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") |