HitDIC Shell (命令行)

HitDIC Shell

HitDIC (HIgh-Throughput Determination of Interdiffusion Coefficients, http://hitdic.com) 软件的核心计算引擎。

HitDIC Shell是命令行版本,需要在cmd下运行。请访问下载页面获取最新版本。(最新版本中UI和Shell版本已经完成合并!)

使用流程

Step 1 检查HitDIC Shell安装状态

$ hitdic_opt -h
HitDIC Optimization CLI
Usage:
  hitdic_opt [OPTION...]

  -h, --help  Print help

 common options:
      --debug        Activate debug mode
      --verbose      Activate verbose mode
      --threads arg  Assigned number of threads (default: -1)

 database options:
      --tdb arg  Assign a tdb file as base tdb
      --check    Check sanity of the tdb

 echo options:
      --echo arg  Echo the options (default: "")

 listing options:
      --list arg  Listing items from the project

 mock options:
      --mock             Activate the mocking mode
      --output arg       Assign the target tdb to be used
      --phase arg        Specify the phase in the tdb to be deal with
      --elements arg     Components to be considered when mocking
      --binary arg       Mocking related binary interaction parameters
      --crossbinary arg  Mocking related cross-binary interaction
                         parameters
      --ternary arg      Mocking related ternary interaction parameters

 optimization options:
      --start  Activate the optimization mode

 report options:
      --report          Activate the report mode
      --report_dir arg  Specify the directory for dumping result files
                        (default: ./report)

 strategy options:
      --strategy arg         Assign the strategy name to be used (default:
                             none)
      --use_result arg       Assign the result due to previous strategy
                             (default: none)
      --sweep_zero_params    Dropping parameters with zero values from
                             previous strategy
      --used_sources arg     Sources of data to be used (default: all)
      --algo_config arg      Specify the algorithm configs
      --workflow_config arg  Specify the workflow configs
      --result_file arg      Destination for storing results (default:
                             result.json)

 workspace options:
  -i, --input arg         Specify the workspace.spire as project input
                          (default: ./workspace.spire.autosave)
  -p, --project arg       Specify the project.input as project input
                          (default: ./project.input)
      --work_dir arg      Specify working directory (default: ./)
      --to_project arg    Dump the current project to specific folder
      --to_workspace arg  Dump the current project to specific file

如果输入命令 -h, --help, 程序可以输出帮助信息,说明HitDIC Shell程序已经正确安装。

数据集工程文件的准备是实现数据库参数优化的必要步骤.

请参考两种不同数据集工程文件的创建方式:

方法1:采用界面版本创建工程文件,所生成的数据集工程文件为workspace.spire. 请切换到界面版本查看相关说明。
方法2:采用文本编辑的方式创建工程文件夹,然后在命令行中指定project.input,或是将其工程文件转化为workspace.spire.