gc3libs.application.turbomole

Specialized support for TurboMol.

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.

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.

Parameters:coord (str) – Path to a file containing the molecule

coordinates in TURBOMOLE’s format.

Parameters:others – Path(s) to additional input files.