57 lines
1.6 KiB
TOML
57 lines
1.6 KiB
TOML
[workspace]
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authors = ["hotwa <pylyzeng@gmail.com>"]
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channels = ["conda-forge", "pytorch", "nvidia"]
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name = "SIME"
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platforms = ["linux-64", "osx-64", "osx-arm64"] # 添加 macOS 平台
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version = "0.1.0"
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[tasks]
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# 您的任务定义
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# 默认依赖(所有环境共享)
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[dependencies]
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python = "3.12.*"
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pandas = { version = ">=2.3.3,<3", channel = "conda-forge" }
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xgboost = { version = ">=3.0.5,<4", channel = "conda-forge" }
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pyyaml = { version = ">=6.0.3,<7", channel = "conda-forge" }
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pip = { version = ">=25.2,<26", channel = "conda-forge" }
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click = { version = ">=8.3.0,<9", channel = "conda-forge" }
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openpyxl = { version = ">=3.1.5,<4", channel = "conda-forge" }
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ipython = { version = ">=9.6.0,<10", channel = "conda-forge" }
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# GPU feature (仅 Linux)
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[feature.gpu]
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platforms = ["linux-64"]
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system-requirements = { cuda = "12" }
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[feature.gpu.dependencies]
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cuda-toolkit = { version = "12.8.*", channel = "nvidia" }
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[feature.gpu.pypi-options]
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extra-index-urls = ["https://download.pytorch.org/whl/cu128"]
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[feature.gpu.pypi-dependencies]
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torch = "==2.8.0+cu128"
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torchvision = "==0.23.0+cu128"
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torchaudio = "==2.8.0+cu128"
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torch-geometric = ">=2.5.0,<3"
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rdkit = "*"
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tqdm = ">=4.66.5,<5"
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# CPU feature (macOS 和其他平台)
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[feature.cpu]
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platforms = ["osx-64", "osx-arm64", "linux-64"]
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[feature.cpu.pypi-dependencies]
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torch = "*" # CPU 版本
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torchvision = "*"
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torchaudio = "*"
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torch-geometric = ">=2.5.0,<3"
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rdkit = "*"
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tqdm = ">=4.66.5,<5"
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# 定义环境
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[environments]
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gpu = ["gpu"]
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cpu = ["cpu"]
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default = ["cpu"] # 默认使用 CPU |