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mole env

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hotwa
2025-10-17 16:08:14 +08:00
parent e51f49e87a
commit f30f9ccd3d
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[workspace]
authors = ["hotwa <pylyzeng@gmail.com>"]
channels = ["conda-forge", "pytorch", "nvidia"]
name = "SIME"
platforms = ["linux-64"]
version = "0.1.0"
[tasks]
[dependencies]
python = "3.12.*"
cuda-toolkit = { version = "12.8.*", channel = "nvidia" }
pandas = { version = ">=2.3.3,<3", channel = "conda-forge" }
xgboost = { version = ">=3.0.5,<4", channel = "conda-forge" }
pyyaml = { version = ">=6.0.3,<7", channel = "conda-forge" }
pip = { version = ">=25.2,<26", channel = "conda-forge" }
click = { version = ">=8.3.0,<9", channel = "conda-forge" }
openpyxl = { version = ">=3.1.5,<4", channel = "conda-forge" }
ipython = { version = ">=9.6.0,<10", channel = "conda-forge" }
[pypi-options]
extra-index-urls = ["https://download.pytorch.org/whl/cu128"]
[pypi-dependencies]
torch = "==2.8.0+cu128"
torchvision = "==0.23.0+cu128"
torchaudio = "==2.8.0+cu128"
torch-geometric = ">=2.5.0,<3"
rdkit = "*"