opi.output.grepper.recipes¶

Functions¶

`has_string_in_file`(file_name, search_for, /, *[, strict])	Searches the output_file for a string and returns True if found otherwise False.
`has_terminated_normally`(file_name, /)	Check if file_name contains the string ORCA TERMINATED NORMALLY
`has_aborted_run`(file_name, /)	The string 'aborting' from the message '...aborting the run'
`has_geometry_optimization`(file_name, /)	Searches for the message 'Geometry Optimization Run' to indicate that a geometry optimization is performed.
`has_geometry_optimization_converged`(file_name, /)	Searches for the message 'HURRAY' to indicate that a geometry optimization has converged.
`has_scf`(file_name, /)	Searches for the message 'SCF SETTINGS' to indicate that an SCF is used.
`has_scf_converged`(file_name, /)	Searches for the message 'SUCCESS' as indicator that the SCF converged.

opi.output.grepper.recipes.has_string_in_file(file_name, search_for, /, *, strict=True)¶

Searches the output_file for a string and returns True if found otherwise False. The string needs to be given in the correct casing

Parameters:

file_name (Path) -- Path to the output file
search_for (str) -- string that function searches in function
strict (bool, default: False) -- True: Raise "FileNotFoundError" exception if file_name does not exist. False: Return just False if file_name does not exist.

Returns:

True if search_for was found, else False

Return type:

bool

opi.output.grepper.recipes.has_terminated_normally(file_name, /)¶

Check if file_name contains the string **ORCA TERMINATED NORMALLY**

Parameters:: file_name (Path) -- Text file in which to look for the string.
Returns:: bool
Return type:: True if string is present, else False.

opi.output.grepper.recipes.has_aborted_run(file_name, /)¶

The string 'aborting' from the message '...aborting the run'

opi.output.grepper.recipes.has_geometry_optimization(file_name, /)¶

Searches for the message 'Geometry Optimization Run' to indicate that a geometry optimization is performed.

opi.output.grepper.recipes.has_geometry_optimization_converged(file_name, /)¶

Searches for the message 'HURRAY' to indicate that a geometry optimization has converged.

opi.output.grepper.recipes.has_scf(file_name, /)¶

Searches for the message 'SCF SETTINGS' to indicate that an SCF is used.

opi.output.grepper.recipes.has_scf_converged(file_name, /)¶

Searches for the message 'SUCCESS' as indicator that the SCF converged.