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。