From 1636c89aba1e32f069988a099d4aaa1b80313856 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Tue, 21 Feb 2023 16:55:19 +0100 Subject: 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 * 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 --- .../repos/builtin/packages/py-panedr/package.py | 26 +++++++++++++++++++++ .../repos/builtin/packages/py-pyedr/package.py | 27 ++++++++++++++++++++++ 2 files changed, 53 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-panedr/package.py create mode 100644 var/spack/repos/builtin/packages/py-pyedr/package.py (limited to 'var') 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") -- cgit v1.2.3-60-g2f50