Inheritance diagram for qmworks.plams.interfaces.orca.ORCAJob:
Collaboration diagram for qmworks.plams.interfaces.orca.ORCAJob:
Public Member Functions | |
| def | get_input (self) |
| def | print_molecule (self) |
| def | get_runscript (self) |
| def | check (self) |
 Public Member Functions inherited from qmworks.plams.core.basejob.SingleJob | |
| def | __init__ (self, molecule=None, kwargs) |
| def | get_input (self) |
| def | get_runscript (self) |
| def | hash (self) |
| Public Member Functions inherited from qmworks.plams.core.basejob.Job | |
| def | __init__ (self, name='plamsjob', settings=None, depend=None) |
| def | __getstate__ (self) |
| def | run (self, jobrunner=None, jobmanager=None, kwargs) |
| def | pickle (self, filename=None) |
| def | check (self) |
| def | hash (self) |
| def | prerun (self) |
| def | postrun (self) |
Additional Inherited Members | |
| Public Attributes inherited from qmworks.plams.core.basejob.SingleJob | |
| molecule | |
| status | |
| Public Attributes inherited from qmworks.plams.core.basejob.Job | |
| status | |
| results | |
| name | |
| path | |
| jobmanager | |
| parent | |
| settings | |
| default_settings | |
| depend | |
Detailed Description
A class representing a single computational job with ORCA `Orca <https://orcaforum.cec.mpg.de>` todo: * print molecule in internal coordinates * print xyz including different basis set
Member Function Documentation
◆ check()
| def qmworks.plams.interfaces.orca.ORCAJob.check | ( | self | ) |
Look for the normal termination signal in Orca output
◆ get_input()
| def qmworks.plams.interfaces.orca.ORCAJob.get_input | ( | self | ) |
Transform all contents of ``input`` branch of ``settings``
into string with blocks, subblocks, keys and values. The branch
self.settings.input.main corresponds to the lines starting with
the special character ! in the Orca input.
Orca *end* keyword is mandatory for only a subset of sections,
For instance the following orca input shows the keywords *methods*
and *basis* use of end.
! UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4
%method SpecialGridAtoms 26
SpecialGridIntAcc 7
end
%basis NewGTO 26 "CP(PPP)" end
NewAuxGTO 26 "TZV/J" end
end
In order to specify when the *end* keyword must be used,
the following syntasis can be used.
job = Orca(molecule=Molecule(<Path/to/molecule>))
job.settings.input.main = "UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4"
job.settings.input.method.SpecialGridAtoms = 26
job.settings.input.method.SpecialGridIntAcc = 7
job.settings.input.basis.NewGTO._end = "26 \"CP(PPP)\""
job.settings.input.basis.NewAuxGTO._end = "26 \"TZV/J\""
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◆ get_runscript()
| def qmworks.plams.interfaces.orca.ORCAJob.get_runscript | ( | self | ) |
Running orca is straightforward, simply: */absolute/path/to/orca myinput.inp*
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◆ print_molecule()
| def qmworks.plams.interfaces.orca.ORCAJob.print_molecule | ( | self | ) |
pretty print a molecule in the Orca format.
Here is the caller 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/plams/interfaces/orca.py
