64 lines
1.8 KiB
Bash
64 lines
1.8 KiB
Bash
#!/bin/bash
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# =====================
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# 项目自动化筛选脚本
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# =====================
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# 1. 初始化设置
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# 修改上一级目录权限
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chmod -R u+w ../screen
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# 启用 screen 环境 (Python 3.11)
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source $(conda info --base)/etc/profile.d/conda.sh
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conda activate ~/anaconda3/envs/screen
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# 设置当前目录为 PYTHONPATH
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cd py/
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export PYTHONPATH=$(pwd):$PYTHONPATH
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echo "============ Stage 1: Pre-process & Basic Screening ============"
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# 调用预筛选 (处理 input_pre 到 input)
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python pre_process.py
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# 调用第一步筛选
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# 功能：读取 CIF，进行基础检查，按阴离子分类，创建独立文件夹 (Anion/ID/ID.cif)
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python step1.py
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# 为所有材料生成 Zeo++ 分析脚本
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# 功能：生成 analyze.sh，输出重定向至 log.txt
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python make_sh.py
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# 2. 切换环境运行 Zeo++
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echo "============ Stage 2: Zeo++ Calculations ============"
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conda deactivate
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conda activate ~/anaconda3/envs/zeo
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# 进入数据目录执行所有生成的 shell 脚本
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cd ../data/after_step1
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if [ -f "sh_all.sh" ]; then
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source sh_all.sh
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rm sh_all.sh
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else
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echo "Error: sh_all.sh not found!"
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fi
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# 3. 后处理与筛选 (Step 2-4)
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echo "============ Stage 3: Data Extraction & Advanced Screening ============"
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# 切回 screen 环境
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conda deactivate
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conda activate ~/anaconda3/envs/screen
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cd ../../py
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# 提取日志数据
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# 功能：遍历所有 log.txt，提取孔径、距离等参数，生成汇总 CSV 到 ../output
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python extract_data.py
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# 联合筛选 (Step 2, 3, 4)
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# 功能：读取 CSV，根据阈值筛选，将符合条件的材料软链接到 ../data/after_screening
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python step2_4_combined.py
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# Step 5 (扩胞与实际检查)
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# 注意：这一步目前尚未更新适配新的软链接结构，待后续处理
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# python step5.py
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echo "Done! Check results in ../data/after_screening" |