From 853b964947de22d3f60d2439e305916026b70806 Mon Sep 17 00:00:00 2001 From: Benjamin Meyers Date: Tue, 14 Mar 2023 07:27:51 -0400 Subject: New packages: py-robocrys, py-matminer, py-pubchempy (#35941) Co-authored-by: Bernhard Kaindl <43588962+bernhardkaindl@users.noreply.github.com> --- .../repos/builtin/packages/py-matminer/package.py | 30 ++++++++++++++++++ .../repos/builtin/packages/py-pubchempy/package.py | 25 +++++++++++++++ .../repos/builtin/packages/py-robocrys/package.py | 36 ++++++++++++++++++++++ 3 files changed, 91 insertions(+) create mode 100644 var/spack/repos/builtin/packages/py-matminer/package.py create mode 100644 var/spack/repos/builtin/packages/py-pubchempy/package.py create mode 100644 var/spack/repos/builtin/packages/py-robocrys/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/py-matminer/package.py b/var/spack/repos/builtin/packages/py-matminer/package.py new file mode 100644 index 0000000000..063a99ed1c --- /dev/null +++ b/var/spack/repos/builtin/packages/py-matminer/package.py @@ -0,0 +1,30 @@ +# 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 PyMatminer(PythonPackage): + """Matminer is a library for performing data mining in the field of + materials science.""" + + homepage = "https://github.com/hackingmaterials/matminer" + pypi = "matminer/matminer-0.8.0.tar.gz" + + maintainers("meyersbs") + + version("0.8.0", sha256="4bfc3dd6314720df6755cb1c38cad65995f9d820575296fcc67313a0a40c5747") + + depends_on("py-setuptools@43.0.0:", type="build") + depends_on("py-numpy@1.20.1:", type=("build", "run")) + depends_on("py-requests", type=("build", "run")) + depends_on("py-pandas", type=("build", "run")) + depends_on("py-tqdm", type=("build", "run")) + depends_on("py-pymongo", type=("build", "run")) + depends_on("py-future", type=("build", "run")) + depends_on("py-scikit-learn", type=("build", "run")) + depends_on("py-sympy", type=("build", "run")) + depends_on("py-monty", type=("build", "run")) + depends_on("py-pymatgen", type=("build", "run")) diff --git a/var/spack/repos/builtin/packages/py-pubchempy/package.py b/var/spack/repos/builtin/packages/py-pubchempy/package.py new file mode 100644 index 0000000000..bccd280993 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pubchempy/package.py @@ -0,0 +1,25 @@ +# 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 PyPubchempy(PythonPackage): + """PubChemPy provides a way to interact with PubChem in Python. It allows + chemical searches by name, substructure and similarity, chemical standardization, + conversion between chemical file formats, depiction and retrieval of chemical + properties.""" + + homepage = "https://github.com/mcs07/PubChemPy" + pypi = "PubChemPy/PubChemPy-1.0.4.tar.gz" + + maintainers("meyersbs") + + version("1.0.4", sha256="24e9dc2fc90ab153b2764bf805e510b1410700884faf0510a9e7cf0d61d8ed0e") + + depends_on("py-setuptools", type="build") + + variant("pandas", default=False, description="Enable pandas support") + depends_on("py-pandas", when="+pandas", type=("build", "run")) diff --git a/var/spack/repos/builtin/packages/py-robocrys/package.py b/var/spack/repos/builtin/packages/py-robocrys/package.py new file mode 100644 index 0000000000..d953c54475 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-robocrys/package.py @@ -0,0 +1,36 @@ +# 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 PyRobocrys(PythonPackage): + """Robocrystallographer is a tool to generate text descriptions of crystal + structures. Similar to how a real-life crystallographer would analyse a + structure, robocrystallographer looks at the symmetry, local environment, and + extended connectivity when generating a description. The package includes + utilities for identifying molecule names, component orientations, heterostructure + information, and more.""" + + homepage = "https://github.com/hackingmaterials/robocrystallographer" + pypi = "robocrys/robocrys-0.2.7.tar.gz" + + maintainers("meyersbs") + + version("0.2.7", sha256="c8155bbc13efbf66ce0a834ebd0eaba9102f2c405a9cbaac071aa230d81ee5f6") + + depends_on("py-setuptools", type="build") + depends_on("python@3.7:", type=("build", "run")) + depends_on("py-spglib", type=("build", "run")) + depends_on("py-numpy", type=("build", "run")) + depends_on("py-scipy", type=("build", "run")) + depends_on("py-inflect", type=("build", "run")) + depends_on("py-networkx", type=("build", "run")) + depends_on("py-matminer", type=("build", "run")) + depends_on("py-monty", type=("build", "run")) + depends_on("py-pubchempy", type=("build", "run")) + depends_on("py-pybtex", type=("build", "run")) + depends_on("py-ruamel-yaml", type=("build", "run")) + depends_on("py-pymatgen@2020.10.20:", type=("build", "run")) -- cgit v1.2.3-60-g2f50