Inheritance diagram for qmworks.packages.cp2k_package.CP2K:
Collaboration diagram for qmworks.packages.cp2k_package.CP2K:
Public Member Functions | |
| def | __init__ (self) |
| def | prerun (self) |
| def | postrun (self) |
Static Public Member Functions | |
| def | run_job (settings, mol, job_name='cp2k_job', work_dir=None, kwargs) |
| def | handle_special_keywords (settings, key, value, mol) |
Public Attributes | |
| generic_dict_file | |
Detailed Description
This class setup the requirement to run a CP2K Job <https://www.cp2k.org/>. It uses plams together with the templates to generate the stucture input and also uses Plams to invoke the binary CP2K code. This class is not intended to be called directly by the user, instead the **cp2k** function should be called.
Member Function Documentation
◆ handle_special_keywords()
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static |
Create the settings input for complex cp2k keys :param settings: Job Settings. :type settings: :class:`~qmworks.Settings` :param key: Special key declared in ``settings``. :param value: Value store in ``settings``. :param mol: molecular Geometry :type mol: plams Molecule
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◆ run_job()
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static |
Call the Cp2K binary using plams interface. :param settings: Job Settings. :type settings: :class:`~qmworks.Settings` :param mol: molecular Geometry :type mol: plams Molecule :param hdf5_file: Path to the HDF5 file that contains the numerical results. :type hdf5_file: String :param input_file_name: Optional name for the input. :type input_file_name: String :param out_file_name: Optional name for the output. :type out_file_name: String :param store_in_hdf5: wether to store the output arrays in HDF5 format. :type store_in_hdf5: Bool
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The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/packages/cp2k_package.py
