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