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conda create --name matformer python=3.10
conda activate matformer
conda install pytorch torchvision torchaudio pytorch-cuda=11.6 -c pytorch -c nvidia
conda install pyg -c pyg
pip install jarvis-tools==2022.9.16
python setup.py
# Training Matformer for the Materials Project
cd matformer/scripts/mp
python train.py
# Training Matformer for JARVIS
cd matformer/scripts/jarvis
python train.py







import setuptools

with open("README.md", "r", encoding="utf-8") as fh:
    long_description = fh.read()

setuptools.setup(
    name="matformer",
    version="2022.09.15",
    author="Keqiang Yan, Yi Liu, Yuchao Lin, Shuiwang Ji",
    author_email="keqiangyan@tamu.edu",
    description="matformer",
    install_requires=[
        "numpy>=1.19.5",
        "scipy>=1.6.1",
        "jarvis-tools>=2021.07.19",
        "torch>=1.7.1",
        "scikit-learn>=0.22.2",
        "matplotlib>=3.4.1",
        "tqdm>=4.60.0",
        "pandas>=1.2.3",
        "pytorch-ignite>=0.4.7",
        "pydantic>=1.8.1",
        "flake8>=3.9.1",
        "pycodestyle>=2.7.0",
        "pydocstyle>=6.0.0",
        "pyparsing>=2.2.1,<3",
    ],
    long_description=long_description,
    long_description_content_type="text/markdown",
    url="https://github.com/YKQ98",
    packages=setuptools.find_packages(),
    classifiers=[
        "Programming Language :: Python :: 3",
        "License :: MIT License",
        "Operating System :: OS Independent",
    ],
    python_requires=">=3.7",
)