[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 = "*"