High-throughput computing flow
Project description
使用说明
- 使用pip安装该软件包
- 初始化：
htsct init - 配置ASE所需的vasp赝势文件
- 启动数据库服务 "htsct-db run --port 8000 --host 0.0.0.0"
批量能带计算
- 确保数据库已经启动
- htsct task --fileType ".cif" --folderNum 6 --maxFile 1 --srcFolder "src" 启动文件自动管理
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