Inheritance diagram for qmworks.packages.SCM.ADF_Result:
Collaboration diagram for qmworks.packages.SCM.ADF_Result:
Public Member Functions | |
| def | __init__ (self, settings, molecule, job_name, path_t21, plams_dir=None, status='done') |
| def | from_dict (cls, settings, molecule, job_name, archive, status) |
| def | get_property_kf (self, prop, section=None) |
| def | molecule (self, unit='bohr', internal=False, n=1) |
Public Attributes | |
| kf | |
Detailed Description
Class providing access to PLAMS ADFJob result results
Member Function Documentation
◆ from_dict()
| def qmworks.packages.SCM.ADF_Result.from_dict | ( | cls, | |
| settings, | |||
| molecule, | |||
| job_name, | |||
| archive, | |||
| status | |||
| ) |
Methods to deserialize an `ADF_Result` object.
◆ molecule()
| def qmworks.packages.SCM.ADF_Result.molecule | ( | self, | |
unit = 'bohr', |
|||
internal = False, |
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n = 1 |
|||
| ) |
WARNING: Cheap copy from PLAMS, do not keep this!!!
Here is the call graph for this function:
The documentation for this class was generated from the following file:
- /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/packages/SCM.py
