aiida-plumed

AiiDA插件，提供对Plumed2的支持

此插件是AiiDA插件切割器的默认输出，旨在帮助开发者开始他们的AiiDA插件。

功能

• 使用SinglefileData添加输入文件

  SinglefileData = DataFactory('singlefile')
  inputs['file1'] = SinglefileData(file='/path/to/file1')
  inputs['file2'] = SinglefileData(file='/path/to/file2')
  

• 通过Python字典和DiffParameters指定命令行选项

  d = { 'ignore-case': True }
  DiffParameters = DataFactory('plumed')
  inputs['parameters'] = DiffParameters(dict=d)
  

• DiffParameters字典使用voluptuous进行验证。了解支持的选项

  DiffParameters = DataFactory('plumed')
  print(DiffParameters.schema.schema)
  

安装

pip install aiida-plumed
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins

用法

以下是如何使用此插件提交测试计算的完整示例。

提交计算的快速演示

verdi daemon start         # make sure the daemon is running
cd examples
verdi run submit.py        # submit test calculation
verdi process list -a  # check status of calculation

该插件还包括用于检查其数据类型的verdi命令

verdi data plumed list
verdi data plumed export <PK>

开发

git clone https://github.com/ConradJohnston/aiida-plumed .
cd aiida-plumed
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

有关更多信息，请参阅开发者指南。

许可证

MIT

联系

conrad.s.johnston@googlemail.com