Package schrodinger :: Package application :: Package jaguar :: Module output

Module output

Classes for parsing Jaguar output files and accessing output properties programmatically.

Classes

JaguarOutput
A class for accessing Jaguar output properties.

Functions

join_structure_files(name, files)
Pull the CTs out of each .mae file in the 'files' list and put them into a new .mae file called 'name', which is expected to already contain the .mae extension.

restart_name(name)
Generate a restart name from a job name.

Variables

[hide private]

restart_re = re.compile(r'^(.+)\.(\d\d)$')

_jo_attributes = [<_Attribute: basis>, <_Attribute: canonical_...

_jo_docstring = 'A class for accessing Jaguar output propertie...

__package__ = 'schrodinger.application.jaguar'

Function Details

[hide private]

join_structure_files(name, files)

Pull the CTs out of each .mae file in the 'files' list and put them into a new .mae file called 'name', which is expected to already contain the .mae extension. If a file called 'name' already exists, it will be overwritten.

restart_name(name)

Generate a restart name from a job name. If there is no number suffix for the job this will be jobname.01; otherwise the suffix will be incremented.

Variables Details

[hide private]

_jo_attributes

Value:

[<_Attribute: basis>,
 <_Attribute: canonical_orbitals>,
 <_Attribute: charge>,
 <_Attribute: coords_frozen>,
 <_Attribute: coords_harmonic>,
 <_Attribute: coords_ind>,
 <_Attribute: coords_nred>,
 <_Attribute: coords_opt>,
...

_jo_docstring

Value:

'''A class for accessing Jaguar output properties.

Stores a JaguarResults object for each geometry (multiple geometry
optimization steps in the geopt_step list, multiple scan steps in the
scan_step list). Each JaguarResults object holds all properties
specific     to a given geometry. (See the JaguarResults documentation
for more     detail.) Each JaguarResults object also holds a list of
JaguarAtomicResults objects for atomic specific properties.
...