gc3libs.application.turbomole

Specialized support for TURBOMOLE.

class gc3libs.application.turbomole.TurbomoleApplication(program, control, *others, **extra_args)

Run TURBOMOLE’s program on the given control file. Any additional arguments are considered additional filenames to input files (e.g., the coord file) and copied to the execution directory.

Parameters:

• program (str) – Name of the TURBOMOLE’s program to run (e.g., ridft)
• control (str) – Path to a file in TURBOMOLE’s control format.
• others – Path(s) to additional input files.

terminated()

Called when the job state transitions to TERMINATED, i.e., the job has finished execution (with whatever exit status, see returncode) and the final output has been retrieved.

The location where the final output has been stored is available in attribute self.output_dir.

The default implementation does nothing, override in derived classes to implement additional behavior.

class gc3libs.application.turbomole.TurbomoleDefineApplication(program, define_in, coord, *others, **extra_args)

Run TURBOMOLE’s ‘define’ with the given define_in file as input, then run program on the control file produced.

Any additional arguments are considered additional filenames to input files and copied to the execution directory.

Parameters:

• program (str) – Name of the TURBOMOLE’s program to run (e.g., ridft)
• define_in (str) – Path to a file containing keystrokes to pass as input to the ‘define’ program.
• coord (str) – Path to a file containing the molecule coordinates in TURBOMOLE’s format.
• others – Path(s) to additional input files.

terminated()

Called when the job state transitions to TERMINATED, i.e., the job has finished execution (with whatever exit status, see returncode) and the final output has been retrieved.

The location where the final output has been stored is available in attribute self.output_dir.

The default implementation does nothing, override in derived classes to implement additional behavior.