toolbox/pyproject.toml at main · CrespiLab/toolbox · GitHub

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
55
56
57
58
59
60
61
62
63
64
65
[build-system]
requires = ["setuptools>=64", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "CrespiTools"
version = "1.0.0"
description = "Toolbox"
license = "GPL-3.0-or-later"
readme = "README.md"
requires-python = ">=3.10.8"

authors = [
  { name = "Jorn Steen", email = "jorn.steen@kemi.uu.se" },
  { name = "Roman Peshkov", email = "roman.peshkov@kemi.uu.se" },
  { name = "Stefano Crespi", email = "stefano.crespi@kemi.uu.se" }
]

dependencies = [
  "scipy>=1.15.1",
  "numpy>=2.2.2",
  "pandas>=2.2.3",
  "PyQt5",
  "matplotlib>=3.10.0"
]

keywords = [
  "science",
  "spectroscopy",
  "computational"
]

classifiers = [
  "Programming Language :: Python :: 3",
  "Intended Audience :: Science/Research",
  "Topic :: Scientific/Engineering :: Physics",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Computational Chemistry",
  "Topic :: Scientific/Engineering :: Spectroscopy",
  "Topic :: Software Development :: Libraries :: Python Modules"
]

[project.urls]
Homepage = "https://github.com/CrespiLab/toolbox"

[project.scripts]
quickplotabs = "QuickPlotAbs.cli:main"
tddftplotter = "plotter_TDDFT.UV_spectrum:main"
spectrafitter_single = "SpectraFitter.SpectraFitter_single:main"
spectrafitter = "SpectraFitter.SpectraFitter:main"
psscalc = "PSS_Calculator.PSS_Calculator:main"
average = "Averaging.averaging:main"

[tool.setuptools]
packages = [
   "QuickPlotAbs",
   "plotter_TDDFT",
   "Robocopy_backup",
   "SpectraFitter",
   "PSS_Calculator",
   "molgeom",
   "src",
   "Epsilonator",
   "Averaging"
]