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使用说明

  1. 使用pip安装该软件包
  2. 初始化:htsct init
  3. 配置ASE所需的vasp赝势文件
  4. 启动数据库服务 "htsct-db run --port 8000 --host 0.0.0.0"

批量能带计算

  1. 确保数据库已经启动
  2. htsct task --fileType ".cif" --folderNum 6 --maxFile 1 --srcFolder "src" 启动文件自动管理

Metadata

Release files for htsct 0.0.129

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Source distribution for htsct 0.0.129
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htsct-0.0.129-py3-none-any.whl Python 3 none any Details for htsct-0.0.129-py3-none-any.whl

Total release size: 208.6 kB

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0.0.129 This release

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