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_results_class A class for holding results for a specific geometry. |
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_text_parser_class A parser to create a JaguarOutput object from a Jaguar output file. |
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__doc__ = "\n".join(_tmp_description_list)
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_attributes = [_Attribute("method", "calculation type", "strin
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mol_weight_precision = 1.0e-2
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restart = property(_getRestart, doc=
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duration = property(getDuration, doc=
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scan_step = property(getScanStep, doc=
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irc_step = property(getIrcStep, doc=
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Initialize from an output filename or output name. Exceptions: IOError Raised if output file cannot be found. JaguarParseError Raised if the output file can't be parsed. If this is raised, the state of the resulting object is not guaranteed to be useful. |
Fall back to the last_results object for attribute access. If an attribute isn't present, try getting it from the last_results attribute. |
Return a list of all differing attributes. Each item is a tuple of (property name, self value, other value). Note that the property names are not necessarily usable in getattr; some may be properties of atoms, such as "atom[1].forces". Parameters other (JaguarOutput) The JaguarOutput instance to compare against. factor (float) A constant factor to multiply all float comparison tolerances by. short_circuit (boolean) If true, will return immediately upon finding a difference. The values in the tuple will both be None in this case. |
Get Structure objects for the geometries in the output file. If this job is a geometry optimization, it will contain geometries for all steps. If it's a scan, it will contain the geometries for each scan point (but only the end geometries if it's a relaxed scan). Return a list of Structure objects. |
Write a maestro file for the structure in the output file. Note that this method overwrites any file with the same pathname. If this job is a geometry optimization, it will contain geometries for all steps. If it's a scan, it will contain the geometries for each scan point (but only the end geometries if it's a relaxed scan). filename (str) The filename to write to; if not specified, defaults to the restart name with the '.mae' suffix. mimic_backend (bool) If false, all geometry optimization structures will be written. If true, the geometry optimization structures will be written as in regular jobs; by default, only the last geometry will be used, but if ip472 is greater than 1, all geometries will be included. add_title (bool) If true, then an empty title will be replaced with the output file's jobname. add_entry (bool) If the entry name is empty or starts with 'Scratch' it will be replaced with the output file's jobname. |
Write a .grd file for 1D or 2D visualization of scans in maestro to file 'filename'. If the job is not a scan job, this will raise a RuntimeError. |
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_attributes
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restart
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duration
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scan_step
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irc_step
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Trees | Indices | Help |
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