pyproject.toml

[build-system]
requires = ["setuptools>=61.0"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
packages = ["shimnet"]   # only include this package

[project]
name = "shimnet"
version = "0.1.1"
description = "Package for ShimNet: A Neural Network for Postacquisition Improvement of NMR Spectra Distorted by Magnetic-Field Inhomogeneity https://pubs.acs.org/doi/full/10.1021/acs.jpcb.5c02632"
authors = [
    {name = "Marek Bukowicki", email = "m.bukowicki@uw.edu.pl"},
]
readme = "Readme.md"
requires-python = ">=3.10"
dependencies = [
]

[project.optional-dependencies]
# GPU installs the default torch build from PyPI (CUDA-enabled by default)
gpu = [
    "nmrglue==0.11",
    "numpy==2.0.2",
    "matplotlib==3.9.3",
    "pandas==2.2.3",
    "tqdm==4.67.1",
    "hydra-core==1.3.2",
    "torch==2.5.1",
    "torchaudio==2.5.1"
]

# CPU needs extra index URL: pip install shimnet[cpu] --extra-index-url https://download.pytorch.org/whl/cpu
cpu = [
    "nmrglue==0.11",
    "numpy==2.0.2",
    "matplotlib==3.9.3",
    "pandas==2.2.3",
    "tqdm==4.67.1",
    "hydra-core==1.3.2",
    "torch==2.5.1+cpu",
    "torchaudio==2.5.1+cpu"
]

# predictions with GUI
gui = [
    "gradio==5.23.2",
    "plotly==6.0.1",
    "ipykernel",
    "psutil",
    "pexpect",
    "requests"
]

# lightweight verion for Colab or another environment with pre-installed torch and common packages
colab = [
    "nmrglue",
    "hydra-core",
]