Inheritance diagram for qmworks.packages.gamess.Gamess_Result:
Collaboration diagram for qmworks.packages.gamess.Gamess_Result:
Public Member Functions | |
| def | __init__ (self, settings, molecule, job_name, plams_dir=None, work_dir=None, status='done', properties=package_properties['gamess']) |
| def | from_dict (cls, settings, molecule, job_name, archive, status) |
| def | __getattr__ (self, prop) |
Detailed Description
Class providing access to CP2K result.
Member Function Documentation
◆ __getattr__()
| def qmworks.packages.gamess.Gamess_Result.__getattr__ | ( | self, | |
| prop | |||
| ) |
Returns a section of the results.
The property is extracted from a result file, which is recursively
search for in the GAMESS settings
Example:
..
Hessian_matrix = result.hessian
◆ from_dict()
| def qmworks.packages.gamess.Gamess_Result.from_dict | ( | cls, | |
| settings, | |||
| molecule, | |||
| job_name, | |||
| archive, | |||
| status | |||
| ) |
Create a :class:`~CP2K_Result` instance using the data serialized in a dictionary. :param cls: :param settings: Job Settings. :param molecule: molecular Geometry. :param job_name: Name of the job. :param plams_dir: Absolute path to plams output folder :param archive: dictionary containing the paths to the input/output folders.
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/packages/gamess.py
