PyFrag
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Public Member Functions | |
def | __init__ (self, kwargs) |
def | get_input (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 | |
A class representing a single computational job with DIRAC.
def qmworks.plams.interfaces.dirac.DiracJob.check | ( | self | ) |
Check if the calculation was successful by examining the last line of ``pam`` output.
def qmworks.plams.interfaces.dirac.DiracJob.get_input | ( | self | ) |
Transform all contents of ``input`` branch of ``settings`` into string with blocks, subblocks, keys and values. On the highest level alphabetic order of iteration is modified: keys occuring in class attribute ``_top`` are printed first. See :ref:`dirac-input` for details.
def qmworks.plams.interfaces.dirac.DiracJob.get_runscript | ( | self | ) |
Generate a runscript. Returned string is a ``pam`` call followed by option flags generated based on ``self.settings.runscript.pam`` contents. See :ref:`dirac-runscript` for details.