Inheritance diagram for qmworks.packages.cp2k_package.CP2K_Result:

Collaboration diagram for qmworks.packages.cp2k_package.CP2K_Result:

Public Member Functions
def	__init__ (self, settings, molecule, job_name, plams_dir, work_dir=None, properties=package_properties['cp2k'], status='successful')

def	from_dict (cls, settings, molecule, job_name, archive, status)

Detailed Description

Class providing access to CP2K result.

Member Function Documentation

◆ from_dict()

def qmworks.packages.cp2k_package.CP2K_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.
:param path_hdf5: Path to the HDF5 file that contains the numerical
results.

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

Public Member Functions

Detailed Description

Member Function Documentation

◆ from_dict()