microstack/pyproject.toml at main · aritraroy24/microstack · 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
66
67
[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[project]
name = "microstack"
version = "0.1.0"
description = "AI Materials Scientist - Analyze atomic surfaces using MLIPs and various microscopy simulation techniques."
readme = "README.md"
authors = [
  { name = "Team µStack" },
  { name = "Aritra Roy", email = "contact@aritraroy.live" },
  { name = "Kevin Shen", email = "kevin.shen@noble.ai" },
  { name = "Ben Blaiszik", email = "blaiszik@uchicago.edu" },
  { name = "Piyush Ranjan Maharana", email = "piyushmaharana15@gmail.com" },
]
requires-python = ">=3.12"
classifiers = [
    "Development Status :: 3 - Alpha",
    "Intended Audience :: Science/Research",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
    "License :: OSI Approved :: MIT License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.12",
    "Programming Language :: Python :: 3.13",
]
keywords = [
    "materials science",
    "machine learning",
    "surface science",
    "MACE",
    "atomic simulation",
]
dependencies = [
    "ase>=3.26",
    "mace-torch>=0.3.12",
    "torch>=2.0.0",
    "torch-sim-atomistic>=0.3.0",
    "cuequivariance-torch",
    "scilink",
    "gpaw",
    "ppafm[opencl]",
    "sidpy",
    "pyNSID",
    "h5py",
    "google-generativeai>=0.8.0",
    "anthropic>=0.40.0",
    "mp-api>=0.41.0",
    "numpy",
    "matplotlib",
    "langgraph",
    "langchain-core",
    "langchain-deepseek",
    "click",
    "rich",
    "pydantic",
    "pydantic-settings",
    "tenacity",
    "python-dotenv",
    "fastapi",
    "uvicorn[standard]",
    "websockets",
]

[project.scripts]
microstack = "microstack.cli.app:main"