trip/pyproject.toml at main · pedrozanineli/trip · 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
[build-system]
requires = ["setuptools>=68", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "trip"
version = "0.1.0"
description = "Transferable Interatomic Potential for embedding-based atom, bond, and structure property learning."
readme = "README.md"
requires-python = ">=3.10"
authors = [
  { name = "TrIP contributors" }
]
dependencies = [
  "numpy"
]

[project.optional-dependencies]
mace = [
  "ase",
  "mace-torch",
  "scikit-learn",
  "torch"
]
mattersim = [
  "ase",
  "mattersim",
  "scikit-learn",
  "torch"
]
orb = [
  "ase",
  "orb-models",
  "scikit-learn",
  "torch"
]
plot = ["matplotlib"]
dev = [
  "ase",
  "pytest"
]
all = [
  "ase",
  "mace-torch",
  "mattersim",
  "matplotlib",
  "orb-models",
  "pytest",
  "scikit-learn",
  "torch"
]

[tool.setuptools.packages.find]
include = ["trip*"]