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[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",
]
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