add macos support

README.md

@@ -138,6 +138,22 @@ pixi install
 pixi shell
 ```
 
+不同机器使用配置方式：
+
+```bash
+# 在 Linux GPU 机器上安装和运行  
+pixi install --environment gpu  
+pixi run --environment gpu <your-task>  
+  
+# 在 macOS 或 CPU 机器上安装和运行  
+pixi install --environment cpu  
+pixi run --environment cpu <your-task>  
+  
+# 或使用默认环境(CPU)  
+pixi install  
+pixi run <your-task>
+```
+
 #### RDKit 安装建议
 
 RDKit 推荐使用 conda 安装：
@@ -192,7 +208,20 @@ python utils/mole_predictor.py --help
 
 ```bash
 # 预测 Frags-Enamine-18M.csv
-python utils/mole_predictor.py Data/fragment/Frags-Enamine-18M.csv
+# 创建测试文件（前 1001 行，包含表头）
+head -1001 Data/fragment/Frags-Enamine-18M.csv > Data/fragment/test_1000.csv
+
+# 测试命令 - 保守参数
+nohup pixi run python utils/mole_predictor.py \
+  Data/fragment/test_1000.csv \
+  Data/fragment/test_1000_predicted.csv \
+  --device cuda:0 \
+  --batch-size 100 \
+  --n-workers 8 \
+  > Data/fragment/mole_test_1000.log 2>&1 &
+
+# 查看日志
+tail -f Data/fragment/mole_test_1000.log
 
 # 预测 GDB11-27M.csv
 python utils/mole_predictor.py Data/fragment/GDB11-27M.csv

pixi.toml

@@ -2,14 +2,15 @@
 authors = ["hotwa <pylyzeng@gmail.com>"]  
 channels = ["conda-forge", "pytorch", "nvidia"]  
 name = "SIME"  
-platforms = ["linux-64"]
+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.*"  
-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" }  
@@ -18,12 +19,39 @@ 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]  
+# 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"]  
   
-[pypi-dependencies]  
+[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