1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
|
# 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 PyPymatgen(PythonPackage):
"""Python Materials Genomics is a robust materials analysis code that
defines core object representations for structures and molecules with
support for many electronic structure codes. It is currently the core
analysis code powering the Materials Project."""
homepage = "http://www.pymatgen.org/"
pypi = "pymatgen/pymatgen-4.7.2.tar.gz"
license("MIT")
version("2022.9.8", sha256="2250e05b81af3313bc0fc70cb558c2f528ed4eefb32d943ed9bd7a9756f03652")
version("2021.3.9", sha256="a6f22d69133a48b7801bfd5e6a2878b47b4b4b2ef1a377b87c6c573be14cbf16")
version(
"2020.12.31", sha256="5002490facd47c55d2dae42c35712e061c1f5d881180485c0543a899589856d6"
)
depends_on("python@3.8:", when="@2022.1.8:", type=("build", "run"))
# to prevent: 'PyThreadState' {aka 'struct _ts'} has no member named
# 'use_tracing'; did you mean 'tracing'?
depends_on("python@:3.9", when="@:2021.3.9", type=("build", "run"))
depends_on("py-setuptools@43:", type="build")
depends_on("py-cython@0.29.23:", when="@2022.1.7:", type="build")
depends_on("py-numpy@1.20.1:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-numpy@1.9:", type=("build", "run"))
depends_on("py-requests", type=("build", "run"))
depends_on("py-ruamel-yaml@0.17:", when="@2022.4.26:", type=("build", "run"))
depends_on("py-ruamel-yaml@0.15.6:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-monty@3.0.2:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-monty@0.9.6:", type=("build", "run"))
depends_on("py-scipy@1.5.0:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-scipy@0.14:", type=("build", "run"))
depends_on("py-tabulate", type=("build", "run"))
depends_on("py-spglib@1.9.9.44:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-spglib@1.9.8.7:", type=("build", "run"))
depends_on("py-networkx@2.2:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-matplotlib@1.5:", type=("build", "run"))
depends_on("py-palettable@3.1.1:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-palettable@2.1.1:", type=("build", "run"))
depends_on("py-sympy", when="@2021.1.1:", type=("build", "run"))
depends_on("py-pandas", when="@2021.1.1:", type=("build", "run"))
depends_on("py-plotly@4.5.0:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-uncertainties@3.1.4:", when="@2021.1.1:", type=("build", "run"))
depends_on("py-pybtex", when="@2022.1.9:", type=("build", "run"))
depends_on("py-tqdm", when="@2022.1.9:", type=("build", "run"))
|
