add mordred results

1d-qsar/cuda/mordred/README.md

@@ -0,0 +1,49 @@
+
+## 安装环境并启动
+
+```shell
+micromamaba activate rapids-25.02
+micromamba install -c rdkit -c mordred-descriptor mordred
+nohup python3 -u RFE_cuml_permutation_mordred.py > RFE_cuml_permutation_mordred.log 2>&1 &
+rsync -avz --no-owner --no-group --progress -e 'ssh -p 18082' /root/project/qsar/1d-qsar lyzeng24@211.69.141.180:/share/home/lyzeng24/project/qsar
+```
+
+## macmini cluster
+
+```shell
+rsync -avz --progress -e 'ssh -p 65000' /root/project/qsar lingyuzeng@workspace.jmsu.top:/Volumes/long990max/project
+cd qsar/1d-qsar/cuda/mordred
+```
+
+## hn 运行
+
+```shell
+cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
+module load mamba
+micromamba create -n qsar -c conda-forge -c rdkit -c mordred-descriptor mordred rdkit ipython jupyter networkx numpy lightgbm seaborn matplotlib scikit-learn xgboost click 'mordred[full]' -y
+mamba activate qsar1
+module load arm/openmpi/5.0.5
+export MPICC=$(which mpicc) # /opt/homebrew/bin/mpicc
+export MPICC=/usr/local/mpi/bin/mpicc
+python -m pip install mpi4py --no-binary=mpi4py
+nohup python3 -u RFE_cpu_permutation_mordred.py > RFE_cpu_permutation_mordred.log 2>&1 &
+```
+
+mpirun 启动命令
+
+```shell
+module load mamba
+mamba activate qsar1
+module load arm/openmpi/5.0.5
+cd /share/home/lyzeng24/project/qsar/1d-qsar/cuda/mordred
+mpirun -np 64 python RFE_mpi_permutation_mordred.py
+mpirun -np 8 --hostfile hostfile python optimized_RFE_mpi_mordred.py
+```
+
+hostfle 内容
+
+```shell
+node1
+node2
+node3
+```